4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 204451
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-14(21(28)29-18-9-17(24)16(22)8-15(11)18)6-7-19(25)23-10-12-2-4-13(5-3-12)20(26)27/h8-9,12-13,24H,2-7,10H2,1H3,(H,23,25)(H,26,27)/t12?,13-
• InChIKey: HZVGPXGUCCXZIQ-SBBUAOTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260361
• PubChem CID: 5935567

CALCULATED PROPERTIES

• Acid pKa: 4.4098654
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9103456
• LogD (pH = 7.4): -0.9331793
• Log P: 3.101441
• Molar Refractivity: 106.5446 cm^3
• Polarizability: 41.384747 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