3-(2-chlorophenyl)-7-ethoxy-6-ethyl-4H-chromen-4-one

• ChemBase ID: 191915
• Molecular Formular: C19H17ClO3
• Molecular Mass: 328.78948
• Monoisotopic Mass: 328.08662208
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOc1cc2occ(c(=O)c2cc1CC)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClO3/c1-3-12-9-14-18(10-17(12)22-4-2)23-11-15(19(14)21)13-7-5-6-8-16(13)20/h5-11H,3-4H2,1-2H3
• InChIKey: RQPNMJCJNATKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-7-ethoxy-6-ethyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-7-ethoxy-6-ethylchromen-4-one

Database IDs

• PubChem SID: 164247825
• PubChem CID: 803554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0987396
• LogD (pH = 7.4): 5.0987396
• Log P: 5.0987396
• Molar Refractivity: 91.399 cm^3
• Polarizability: 35.103226 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds