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

• ChemBase ID: 198689
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H29NO6/c1-13-17-8-10-19(29-3)14(2)21(17)30-23(28)18(13)9-11-20(25)24-12-15-4-6-16(7-5-15)22(26)27/h8,10,15-16H,4-7,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t15?,16-
• InChIKey: VVMBRBNVTGWWSX-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254599
• PubChem CID: 1753191

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0404143
• LogD (pH = 7.4): 0.28155407
• Log P: 3.1567116
• Molar Refractivity: 111.2633 cm^3
• Polarizability: 43.111923 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