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

• ChemBase ID: 199952
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)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)oc(c1C)C
• InChI: InChI=1S/C26H24ClNO6/c1-13-15(3)33-22-12-23-20(11-19(13)22)14(2)18(26(32)34-23)8-9-24(29)28-21(25(30)31)10-16-4-6-17(27)7-5-16/h4-7,11-12,21H,8-10H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: FCVGSSQJVBWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255862
• PubChem CID: 3700430

CALCULATED PROPERTIES

• Acid pKa: 3.5099974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6610777
• LogD (pH = 7.4): 1.2707773
• Log P: 4.6431584
• Molar Refractivity: 126.8083 cm^3
• Polarizability: 49.690247 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