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

• ChemBase ID: 199025
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-13-17-8-7-16(28-2)11-19(17)29-22(27)18(13)9-10-20(24)23-12-14-3-5-15(6-4-14)21(25)26/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3,(H,23,24)(H,25,26)/t14?,15-
• InChIKey: XCZUEXMXPCXDMO-ZVGHLENZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254935
• PubChem CID: 1754040

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5269929
• LogD (pH = 7.4): -0.23186733
• Log P: 2.6432903
• Molar Refractivity: 106.2221 cm^3
• Polarizability: 41.350628 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds