2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 207511
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CC)cccc3
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6/c1-3-15(19(23)24)21-17(22)10-26-16-9-8-13-12-6-4-5-7-14(12)20(25)27-18(13)11(16)2/h4-9,15H,3,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: SPNQXKGDFFHMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: 2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164263421
• PubChem CID: 3742451

CALCULATED PROPERTIES

• Acid pKa: 3.5289085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7811989
• LogD (pH = 7.4): -0.6214855
• Log P: 2.7450643
• Molar Refractivity: 96.3495 cm^3
• Polarizability: 38.33297 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds