6-chloro-3-(3,4-diethoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 194010
• Molecular Formular: C19H17ClO4
• Molecular Mass: 344.78888
• Monoisotopic Mass: 344.0815367
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1cc2cc(Cl)ccc2oc1=O
• InChI: InChI=1S/C19H17ClO4/c1-3-22-17-7-5-12(11-18(17)23-4-2)15-10-13-9-14(20)6-8-16(13)24-19(15)21/h5-11H,3-4H2,1-2H3
• InChIKey: AHMLQGXZSSPKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3,4-diethoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-(3,4-diethoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164249920
• PubChem CID: 906690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4537654
• LogD (pH = 7.4): 4.4537654
• Log P: 4.4537654
• Molar Refractivity: 93.2291 cm^3
• Polarizability: 35.942516 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds