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

• ChemBase ID: 209701
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC[C@@H]1CCC(C(=O)O)CC1)C)c(c2)CC)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-26(30)35-25(23)15-24(19)34-17(2)27(31)29-16-18-9-11-21(12-10-18)28(32)33/h4-8,13-15,17-18,21H,3,9-12,16H2,1-2H3,(H,29,31)(H,32,33)/t17?,18-,21?
• InChIKey: BLKPFCUMGVQKSL-PBMCCPKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265611
• PubChem CID: 4835793

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4860582
• LogD (pH = 7.4): 1.7748907
• Log P: 4.8173857
• Molar Refractivity: 140.489 cm^3
• Polarizability: 50.823765 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds