4-({2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 208884
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(=O)c(cc2c(o1)cc(OC(C(=O)NC[C@@H]1CCC(C(=O)O)CC1)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)C)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H27NO6/c1-16(24(28)27-15-17-7-9-19(10-8-17)25(29)30)32-21-12-11-20-13-22(18-5-3-2-4-6-18)26(31)33-23(20)14-21/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,28)(H,29,30)/t16?,17-,19?
• InChIKey: ITGDFJSZWWNVPR-RZEZUNLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(2-oxo-3-phenylchromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264794
• PubChem CID: 4834863

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7629576
• LogD (pH = 7.4): 1.0517898
• Log P: 4.094285
• Molar Refractivity: 121.7462 cm^3
• Polarizability: 47.29641 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