4-{[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 198645
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-16-7-9-18(24)13(2)20(16)29-22(28)17(12)8-10-19(25)23-11-14-3-5-15(6-4-14)21(26)27/h7,9,14-15,24H,3-6,8,10-11H2,1-2H3,(H,23,25)(H,26,27)/t14?,15-
• InChIKey: CCOOPZMQWBKIGQ-ZVGHLENZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164254555
• PubChem CID: 5899427

CALCULATED PROPERTIES

• Acid pKa: 4.4165416
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.893702
• LogD (pH = 7.4): 0.075086914
• Log P: 3.0108175
• Molar Refractivity: 106.781 cm^3
• Polarizability: 41.208588 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds