4-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid

• ChemBase ID: 198998
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCCCC(=O)O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-13(23-2)6-5-12-11(9-16(22)24-17(10)12)8-14(19)18-7-3-4-15(20)21/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: IPYFNCXXYJKGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164254908
• PubChem CID: 1753979

CALCULATED PROPERTIES

• Acid pKa: 4.08144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4482463
• LogD (pH = 7.4): -2.1272922
• Log P: 0.98322195
• Molar Refractivity: 85.8593 cm^3
• Polarizability: 32.837536 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