3-(2,4-dichlorophenyl)-6-fluoro-4-methyl-2H-chromen-2-one

• ChemBase ID: 99080
• Molecular Formular: C16H9Cl2FO2
• Molecular Mass: 323.1458632
• Monoisotopic Mass: 321.99636311
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1c(=O)oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C16H9Cl2FO2/c1-8-12-7-10(19)3-5-14(12)21-16(20)15(8)11-4-2-9(17)6-13(11)18/h2-7H,1H3
• InChIKey: YVFNKEDFMZPJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-6-fluoro-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-6-fluoro-4-methylchromen-2-one
• Synonyms: 3-(2,4-Dichlorophenyl)-6-fluoro-4-methylcoumarin

Database IDs

• MDL Number: MFCD03094370
• PubChem SID: 162085377
• PubChem CID: 2778556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.101633
• LogD (pH = 7.4): 5.101633
• Log P: 5.101633
• Molar Refractivity: 80.1087 cm^3
• Polarizability: 30.665602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant