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

• ChemBase ID: 205230
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)Cl
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-7-19(24)29-17-9-18(16(22)8-15(11)17)28-12(2)20(25)23-10-13-3-5-14(6-4-13)21(26)27/h7-9,12-14H,3-6,10H2,1-2H3,(H,23,25)(H,26,27)/t12?,13-,14-
• InChIKey: BFYMPCVNAMZPLB-KAOCOCSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261140
• PubChem CID: 3838424

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9983089
• LogD (pH = 7.4): 0.28714123
• Log P: 3.3296363
• Molar Refractivity: 106.3809 cm^3
• Polarizability: 41.453705 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds