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

• ChemBase ID: 205872
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C24H31NO6/c1-3-4-5-18-12-22(26)31-21-13-19(10-11-20(18)21)30-15(2)23(27)25-14-16-6-8-17(9-7-16)24(28)29/h10-13,15-17H,3-9,14H2,1-2H3,(H,25,27)(H,28,29)/t15?,16-,17-
• InChIKey: YXDXKAPCDRCRNK-ATBAIXNZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261782
• PubChem CID: 4357288

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7279704
• LogD (pH = 7.4): 1.0168025
• Log P: 4.0592976
• Molar Refractivity: 115.3791 cm^3
• Polarizability: 45.019196 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds