6-chloro-2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193645
• Molecular Formular: C20H17ClO5
• Molecular Mass: 372.79898
• Monoisotopic Mass: 372.07645132
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)c1ccc(cc1)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H17ClO5/c1-3-4-13-9-19(22)25-17-11-18(16(21)10-15(13)17)26-20(23)12-5-7-14(24-2)8-6-12/h5-11H,3-4H2,1-2H3
• InChIKey: QZSAAPXAQATUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249555
• PubChem CID: 1796263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0797005
• LogD (pH = 7.4): 5.0797005
• Log P: 5.0797005
• Molar Refractivity: 98.1035 cm^3
• Polarizability: 37.804237 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds