2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetic acid

• ChemBase ID: 216418
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11(2)10-25-13-4-5-14-12(3)15(19(24)26-16(14)8-13)6-7-17(21)20-9-18(22)23/h4-5,8H,1,6-7,9-10H2,2-3H3,(H,20,21)(H,22,23)
• InChIKey: NDTLXCPFWVDDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetic acid
• IUPAC Traditional name: (3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164272328
• PubChem CID: 8016094

CALCULATED PROPERTIES

• Acid pKa: 3.3761532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35151854
• LogD (pH = 7.4): -1.6499674
• Log P: 1.7588569
• Molar Refractivity: 93.7665 cm^3
• Polarizability: 36.3216 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds