3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 200754
• Molecular Formular: C25H22ClNO6
• Molecular Mass: 467.89828
• Monoisotopic Mass: 467.11356511
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H22ClNO6/c1-13-12-32-21-11-22-19(10-18(13)21)14(2)17(25(31)33-22)7-8-23(28)27-20(24(29)30)9-15-3-5-16(26)6-4-15/h3-6,10-12,20H,7-9H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: SVZCNTJZQJIFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164256664
• PubChem CID: 3380090

CALCULATED PROPERTIES

• Acid pKa: 3.5096874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.461219
• LogD (pH = 7.4): 1.0711223
• Log P: 4.4435973
• Molar Refractivity: 121.6586 cm^3
• Polarizability: 47.930584 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds