N-(4-{[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]amino}phenyl)acetamide

• ChemBase ID: 195174
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c\1(=N/c2ccc(NC(=O)C)cc2)/cc(oc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c/c(=N\c2ccc(cc2)NC(=O)C)/c2c(o1)cccc2
• InChI: InChI=1S/C25H22N2O4/c1-16(28)26-18-9-11-19(12-10-18)27-21-15-24(31-22-7-5-4-6-20(21)22)17-8-13-23(29-2)25(14-17)30-3/h4-15H,1-3H3,(H,26,28)/b27-21+
• InChIKey: ABSTZGTWVHYLIW-SZXQPVLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4E)-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164251084
• PubChem CID: 1659354

CALCULATED PROPERTIES

• Acid pKa: 14.348924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.051473
• LogD (pH = 7.4): 4.051511
• Log P: 4.0515113
• Molar Refractivity: 123.5062 cm^3
• Polarizability: 45.416973 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds