ethyl 3-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 197051
• Molecular Formular: C16H17ClO5
• Molecular Mass: 324.75618
• Monoisotopic Mass: 324.07645132
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C16H17ClO5/c1-4-21-15(18)6-5-10-9(2)11-7-12(17)14(20-3)8-13(11)22-16(10)19/h7-8H,4-6H2,1-3H3
• InChIKey: CGJGGMOSBYSONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

Database IDs

• PubChem SID: 164252961
• PubChem CID: 907448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9962757
• LogD (pH = 7.4): 2.9962757
• Log P: 2.9962757
• Molar Refractivity: 81.8408 cm^3
• Polarizability: 31.981277 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds