(1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205128
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: CC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16-23(33-17(2)26(30)28-15-18-8-10-20(11-9-18)27(31)32)13-12-21-22(14-24(29)34-25(16)21)19-6-4-3-5-7-19/h3-7,12-14,17-18,20H,8-11,15H2,1-2H3,(H,28,30)(H,31,32)/t17?,18-,20-
• InChIKey: HVDQBOGXNAWROE-FNNPTEEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261038
• PubChem CID: 3611474

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0414896
• LogD (pH = 7.4): 1.3303219
• Log P: 4.372817
• Molar Refractivity: 135.888 cm^3
• Polarizability: 48.988106 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