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

• ChemBase ID: 207692
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C24H31NO6/c1-4-5-18-12-21(26)31-20-11-14(2)10-19(22(18)20)30-15(3)23(27)25-13-16-6-8-17(9-7-16)24(28)29/h10-12,15-17H,4-9,13H2,1-3H3,(H,25,27)(H,28,29)/t15?,16-,17-
• InChIKey: AUOQTWUVJWASOW-ATBAIXNZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263602
• PubChem CID: 3544523

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.796823
• LogD (pH = 7.4): 1.0856553
• Log P: 4.1281505
• Molar Refractivity: 115.8193 cm^3
• Polarizability: 44.946228 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