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

• ChemBase ID: 204712
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6/c1-2-5-16(19(23)24)21-18(22)11-26-12-8-9-14-13-6-3-4-7-15(13)20(25)27-17(14)10-12/h3-4,6-10,16H,2,5,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: MHXUYBXCCUMQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260622
• PubChem CID: 3735166

CALCULATED PROPERTIES

• Acid pKa: 3.484984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67010516
• LogD (pH = 7.4): -0.7036052
• Log P: 2.6762116
• Molar Refractivity: 95.9093 cm^3
• Polarizability: 38.406757 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