6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 194555
• Molecular Formular: C19H17ClO4
• Molecular Mass: 344.78888
• Monoisotopic Mass: 344.0815367
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCc1cc(OC)ccc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C19H17ClO4/c1-3-13-8-19(21)24-17-10-18(16(20)9-15(13)17)23-11-12-5-4-6-14(7-12)22-2/h4-10H,3,11H2,1-2H3
• InChIKey: ITARQDQNUBEPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-ethyl-7-[(3-methoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164250465
• PubChem CID: 797553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5404983
• LogD (pH = 7.4): 4.5404983
• Log P: 4.5404983
• Molar Refractivity: 92.7754 cm^3
• Polarizability: 35.894722 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