methyl 2-(6-chloro-7-methoxy-2-oxo-2H-chromen-4-yl)propanoate

• ChemBase ID: 59689
• Molecular Formular: C14H13ClO5
• Molecular Mass: 296.70302
• Monoisotopic Mass: 296.0451512
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OC)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1cc(Cl)c(c2)OC)C
• InChI: InChI=1S/C14H13ClO5/c1-7(14(17)19-3)8-5-13(16)20-11-6-12(18-2)10(15)4-9(8)11/h4-7H,1-3H3
• InChIKey: PYMOLWRTHHANDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-chloro-7-methoxy-2-oxo-2H-chromen-4-yl)propanoate
• IUPAC Traditional name: methyl 2-(6-chloro-7-methoxy-2-oxochromen-4-yl)propanoate
• Synonyms: Methyl 2-(6-chloro-7-methoxy-2-oxo-2H-chromen-4-yl)propanoate

Database IDs

• MDL Number: MFCD13969080
• PubChem SID: 162064452
• PubChem CID: 43912947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3423347
• LogD (pH = 7.4): 2.3423347
• Log P: 2.3423347
• Molar Refractivity: 72.7086 cm^3
• Polarizability: 28.325407 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false