4-[(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 201033
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H27NO6/c1-16-20-11-22-23(18-5-3-2-4-6-18)15-34-24(22)13-25(20)35-28(33)21(16)12-26(30)29-14-17-7-9-19(10-8-17)27(31)32/h2-6,11,13,15,17,19H,7-10,12,14H2,1H3,(H,29,30)(H,31,32)/t17?,19-
• InChIKey: CVJHNVSDGABJKP-IBFNMHAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164256943
• PubChem CID: 1758858

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0944002
• LogD (pH = 7.4): 1.3288171
• Log P: 4.1627417
• Molar Refractivity: 129.1352 cm^3
• Polarizability: 52.27038 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds