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

• ChemBase ID: 205468
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H29NO6/c1-2-3-4-17-11-22(26)30-20-12-18(9-10-19(17)20)29-14-21(25)24-13-15-5-7-16(8-6-15)23(27)28/h9-12,15-16H,2-8,13-14H2,1H3,(H,24,25)(H,27,28)/t15-,16-
• InChIKey: AACYBGHKLHTHHO-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261378
• PubChem CID: 1773387

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.293915
• LogD (pH = 7.4): 0.549504
• Log P: 3.4905336
• Molar Refractivity: 110.8852 cm^3
• Polarizability: 43.184326 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