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

• ChemBase ID: 206036
• Molecular Formular: C26H26ClNO6
• Molecular Mass: 483.94074
• Monoisotopic Mass: 483.14486524
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: CC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C26H26ClNO6/c1-15(25(30)28-14-16-7-9-18(10-8-16)26(31)32)33-23-13-22-20(11-21(23)27)19(12-24(29)34-22)17-5-3-2-4-6-17/h2-6,11-13,15-16,18H,7-10,14H2,1H3,(H,28,30)(H,31,32)/t15?,16-,18-
• InChIKey: JVVQEBDBIRUGIE-CPONINCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261946
• PubChem CID: 4316847

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.132113
• LogD (pH = 7.4): 1.4209452
• Log P: 4.4634404
• Molar Refractivity: 135.6516 cm^3
• Polarizability: 49.141068 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