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

• ChemBase ID: 204985
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C23H29NO6/c1-3-4-17-11-21(25)30-20-12-18(9-10-19(17)20)29-14(2)22(26)24-13-15-5-7-16(8-6-15)23(27)28/h9-12,14-16H,3-8,13H2,1-2H3,(H,24,26)(H,27,28)/t14?,15-,16-
• InChIKey: CKVHTTDFJBGBCN-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260895
• PubChem CID: 3716323

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2834015
• LogD (pH = 7.4): 0.5722339
• Log P: 3.6147292
• Molar Refractivity: 110.7781 cm^3
• Polarizability: 43.184174 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