4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-chlorobenzoate

• ChemBase ID: 188611
• Molecular Formular: C20H15ClO5
• Molecular Mass: 370.7831
• Monoisotopic Mass: 370.06080126
• SMILES: c12c(c(OC(=O)c3c(Cl)cccc3)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(ccc2c1oc(=O)cc2C)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H15ClO5/c1-3-15(22)18-16(25-20(24)13-6-4-5-7-14(13)21)9-8-12-11(2)10-17(23)26-19(12)18/h4-10H,3H2,1-2H3
• InChIKey: YDMWDPFYUVFAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-chlorobenzoate
• IUPAC Traditional name: 4-methyl-2-oxo-8-propanoylchromen-7-yl 2-chlorobenzoate

Database IDs

• PubChem SID: 164244521
• PubChem CID: 1313134

CALCULATED PROPERTIES

• Acid pKa: 15.348161
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6064177
• LogD (pH = 7.4): 4.6064177
• Log P: 4.6064177
• Molar Refractivity: 97.468 cm^3
• Polarizability: 37.190887 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds