1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one

C26H24FNO4S — CID 2137349

IUPAC1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cc(C)ccc1C
InChIInChI=1S/C26H24FNO4S/c1-4-32-21-9-12-24-23(14-21)26(29)25(33(30,31)22-10-7-20(27)8-11-22)16-28(24)15-19-13-17(2)5-6-18(19)3/h5-14,16H,4,15H2,1-3H3
InChIKeyAFXGTBQFKIFVCQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.04
Rot. Bonds6

About 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one

1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one (PubChem CID 2137349) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one
PubChem CID2137349
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one
SMILESCCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cc(C)ccc1C
InChIInChI=1S/C26H24FNO4S/c1-4-32-21-9-12-24-23(14-21)26(29)25(33(30,31)22-10-7-20(27)8-11-22)16-28(24)15-19-13-17(2)5-6-18(19)3/h5-14,16H,4,15H2,1-3H3
InChIKeyAFXGTBQFKIFVCQ-UHFFFAOYSA-N
XLogP5.04
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-methylquinolin-4-one
CID 18559300
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2137277
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874579
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137247
6-fluoro-3-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2138212
6-fluoro-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874575
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 18560118
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
1-butyl-3-(4-chlorophenyl)sulfonyl-6-ethoxyquinolin-4-one
CID 18559326

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one (CID 2137349) is 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one is CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cc(C)ccc1C.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one?
The InChIKey is AFXGTBQFKIFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-4-32-21-9-12-24-23(14-21)26(29)25(33(30,31)22-10-7-20(27)8-11-22)16-28(24)15-19-13-17(2)5-6-18(19)3/h5-14,16H,4,15H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one?
1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one has a molecular weight of 465.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-6-ethoxy-3-(4-fluorophenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 2137349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).