N-(4-{[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]amino}phenyl)acetamide

• ChemBase ID: 187134
• Molecular Formular: C24H18N2O4
• Molecular Mass: 398.41072
• Monoisotopic Mass: 398.12665707
• SMILES: c\1(=N\c2ccc(NC(=O)C)cc2)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)/N=c\1/cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H18N2O4/c1-15(27)25-17-7-9-18(10-8-17)26-20-13-23(30-21-5-3-2-4-19(20)21)16-6-11-22-24(12-16)29-14-28-22/h2-13H,14H2,1H3,(H,25,27)/b26-20-
• InChIKey: KJGKVGIDRIFYDC-QOMWVZHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4Z)-2-(2H-1,3-benzodioxol-5-yl)chromen-4-ylidene]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164243044
• PubChem CID: 1115649

CALCULATED PROPERTIES

• Acid pKa: 14.348924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9900496
• LogD (pH = 7.4): 3.990087
• Log P: 3.9900875
• Molar Refractivity: 116.3467 cm^3
• Polarizability: 42.842922 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds