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

• ChemBase ID: 184845
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCC1CCC(C(=O)O)CC1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)NCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H27NO6/c1-16(25(29)27-15-17-7-9-19(10-8-17)26(30)31)32-20-11-12-21-22(18-5-3-2-4-6-18)14-24(28)33-23(21)13-20/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,29)(H,30,31)
• InChIKey: BRIRKFJSVSFJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164240755
• PubChem CID: 4584960

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5280683
• LogD (pH = 7.4): 0.81690055
• Log P: 3.8593957
• Molar Refractivity: 130.8468 cm^3
• Polarizability: 47.224277 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds