2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid

• ChemBase ID: 59840
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C18H14O6/c1-22-15-4-2-3-12-9-14(18(21)24-17(12)15)11-5-7-13(8-6-11)23-10-16(19)20/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: BPENHAICJUFLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(8-methoxy-2-oxochromen-3-yl)phenoxyacetic acid
• Synonyms: 2-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy)acetic acid; [4-(8-Methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-acetic acid

Database IDs

• MDL Number: MFCD09996812
• PubChem SID: 162064603
• PubChem CID: 42481016

CALCULATED PROPERTIES

• Acid pKa: 3.159651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2989861
• LogD (pH = 7.4): -0.8381858
• Log P: 2.6140883
• Molar Refractivity: 85.0117 cm^3
• Polarizability: 32.7825 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds