(1r,4r)-4-({2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 204597
• Molecular Formular: C23H28ClNO6
• Molecular Mass: 449.92452
• Monoisotopic Mass: 449.1605153
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C23H28ClNO6/c1-3-4-16-9-21(26)31-19-11-20(18(24)10-17(16)19)30-13(2)22(27)25-12-14-5-7-15(8-6-14)23(28)29/h9-11,13-15H,3-8,12H2,1-2H3,(H,25,27)(H,28,29)/t13?,14-,15-
• InChIKey: BXLNVDYRMWRFQD-NJIVVBIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(6-chloro-2-oxo-4-propylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260507
• PubChem CID: 3717298

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8874462
• LogD (pH = 7.4): 1.1762786
• Log P: 4.218774
• Molar Refractivity: 115.5829 cm^3
• Polarizability: 45.112717 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