(1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205946
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C25H33NO6/c1-4-5-6-19-13-22(27)32-21-12-15(2)11-20(23(19)21)31-16(3)24(28)26-14-17-7-9-18(10-8-17)25(29)30/h11-13,16-18H,4-10,14H2,1-3H3,(H,26,28)(H,29,30)/t16?,17-,18-
• InChIKey: GTDLOAQTYBOVIN-ZNUUHSPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261856
• PubChem CID: 3601082

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2413917
• LogD (pH = 7.4): 1.530224
• Log P: 4.572719
• Molar Refractivity: 120.4203 cm^3
• Polarizability: 46.78185 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