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

• ChemBase ID: 215571
• Molecular Formular: C30H31ClN2O7
• Molecular Mass: 567.02934
• Monoisotopic Mass: 566.18197902
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)NCCCC(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)NCCCC(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C30H31ClN2O7/c1-16-18(3)39-25-15-26-23(14-22(16)25)17(2)21(30(38)40-26)10-11-27(34)33-24(13-19-6-8-20(31)9-7-19)29(37)32-12-4-5-28(35)36/h6-9,14-15,24H,4-5,10-13H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: QGLMYATXEOPBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271481
• PubChem CID: 16406147

CALCULATED PROPERTIES

• Acid pKa: 4.0298753
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5827234
• LogD (pH = 7.4): 0.9218433
• Log P: 4.063549
• Molar Refractivity: 149.0662 cm^3
• Polarizability: 58.283455 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds