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

• ChemBase ID: 206496
• Molecular Formular: C30H31NO6
• Molecular Mass: 501.57024
• Monoisotopic Mass: 501.21513772
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H31NO6/c1-17-22(12-13-27(32)31-16-19-8-10-21(11-9-19)29(33)34)30(35)37-25-15-26-24(14-23(17)25)28(18(2)36-26)20-6-4-3-5-7-20/h3-7,14-15,19,21H,8-13,16H2,1-2H3,(H,31,32)(H,33,34)/t19?,21-
• InChIKey: FTFCJRAPTRMMEK-QSNACTPISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262406
• PubChem CID: 1775748

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6905742
• LogD (pH = 7.4): 1.931714
• Log P: 4.8068714
• Molar Refractivity: 138.8859 cm^3
• Polarizability: 55.876328 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds