2089314-64-5
AOH1996
CAS: 2089314-64-5
Molecular Formula: C26H22N2O4
2089314-64-5 - Names and Identifiers
| Name | AOH1996 |
| Synonyms | 1-Naphthalenecarboxamide, N-[2-[[2-(3-methoxyphenoxy)phenyl]amino]-2-oxoethyl]- |
| CAS | 2089314-64-5 |
| InChI | InChI=1S/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29) |
| InChIKey | HDMONPHKMIZXDH-UHFFFAOYSA-N |
2089314-64-5 - Physico-chemical Properties
| Molecular Formula | C26H22N2O4 |
| Molar Mass | 426.46 |
| Density | 1.269±0.06 g/cm3(Predicted) |
| Boling Point | 703.9±50.0 °C(Predicted) |
| pKa | 12.87±0.70(Predicted) |
2089314-64-5 - Name and identifiers
Open Data Unverified Data
Canonical Smiles
COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=C3C=CC=CC3=CC=C2)=CC=C1
Isomers Smiles
COC1=CC(=CC=C1)OC2=CC=CC=C2NC(=O)CNC(=O)C3=CC=CC4=CC=CC=C43
International Joint Naming
N-[2-[2-(3-methoxyphenoxy)anilino]-2-oxoethyl]naphthalene-1-carboxamide
Last Update：2024-04-09 19:43:38
2089314-64-5 - Computational chemical data
Open Data Unverified Data
Molecular Weight: 426.46g/mol
Molecular Formula: C26H22N2O4
Compound Is Canonicalized: True
XLogP3-AA: 4.9
Exact Mass: 426.15795719
Monoisotopic Mass: 426.15795719
Complexity: 627
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 76.7
Heavy Atom Count: 32
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgAQAAAADAzBmAYyxsLABACIAiVSUACCCAAlIgAIiIGPbMgOZzLEtbuXOSjl1hXY6YeY6MyOgAACCAAQEAAAAAQQACAgAAAAAAAAAA==
Last Update：2024-04-09 19:43:38
