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

• ChemBase ID: 200353
• Molecular Formular: C30H24ClNO6
• Molecular Mass: 529.96766
• Monoisotopic Mass: 529.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)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)occ1c1ccccc1
• InChI: InChI=1S/C30H24ClNO6/c1-17-21(11-12-28(33)32-25(29(34)35)13-18-7-9-20(31)10-8-18)30(36)38-27-15-26-23(14-22(17)27)24(16-37-26)19-5-3-2-4-6-19/h2-10,14-16,25H,11-13H2,1H3,(H,32,33)(H,34,35)
• InChIKey: SNDDWNNBNAOGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256263
• PubChem CID: 4203032

CALCULATED PROPERTIES

• Acid pKa: 3.5067284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5921774
• LogD (pH = 7.4): 2.2040308
• Log P: 5.577401
• Molar Refractivity: 141.7536 cm^3
• Polarizability: 57.085537 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds