(1r,4r)-4-({2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 207723
• Molecular Formular: C24H30ClNO6
• Molecular Mass: 463.9511
• Monoisotopic Mass: 463.17616537
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C24H30ClNO6/c1-3-4-5-17-10-22(27)32-20-12-21(19(25)11-18(17)20)31-14(2)23(28)26-13-15-6-8-16(9-7-15)24(29)30/h10-12,14-16H,3-9,13H2,1-2H3,(H,26,28)(H,29,30)/t14?,15-,16-
• InChIKey: RERZBPOOKQSLED-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263633
• PubChem CID: 3335953

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.332015
• LogD (pH = 7.4): 1.6208472
• Log P: 4.6633425
• Molar Refractivity: 120.1839 cm^3
• Polarizability: 46.943996 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds