(1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 204239
• Molecular Formular: C28H30ClNO6
• Molecular Mass: 511.9939
• Monoisotopic Mass: 511.17616537
• SMILES: c1(c(c2c(oc1=O)cc(OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C28H30ClNO6/c1-16-21-13-23(29)25(14-24(21)36-28(34)22(16)12-18-6-4-3-5-7-18)35-17(2)26(31)30-15-19-8-10-20(11-9-19)27(32)33/h3-7,13-14,17,19-20H,8-12,15H2,1-2H3,(H,30,31)(H,32,33)/t17?,19-,20-
• InChIKey: SAUWKXGLBXTEBC-DASMUKNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260149
• PubChem CID: 3534409

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.972232
• LogD (pH = 7.4): 2.2610643
• Log P: 5.30356
• Molar Refractivity: 135.434 cm^3
• Polarizability: 52.817844 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds