N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)propanamide

• ChemBase ID: 217827
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCC2)c(c2c(o1)cccc2)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1c(oc2c1cccc2)c1cc(=O)oc2c1cc1CCCc1c2
• InChI: InChI=1S/C23H19NO4/c1-2-20(25)24-22-15-8-3-4-9-18(15)28-23(22)17-12-21(26)27-19-11-14-7-5-6-13(14)10-16(17)19/h3-4,8-12H,2,5-7H2,1H3,(H,24,25)
• InChIKey: UGQWXZFQJYGHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)propanamide
• IUPAC Traditional name: N-(2-{2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)propanamide

Database IDs

• PubChem SID: 164273737
• PubChem CID: 16407820

CALCULATED PROPERTIES

• Acid pKa: 11.540445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.241614
• LogD (pH = 7.4): 4.241585
• Log P: 4.2416143
• Molar Refractivity: 116.191 cm^3
• Polarizability: 41.024395 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds