3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one

C18H13Cl2FN2O2 — CID 25014057

IUPAC3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(F)cc2Cl)[nH]c2c(Cl)ccc(C)c2c1=O
InChIInChI=1S/C18H13Cl2FN2O2/c1-8-3-5-11(19)16-14(8)17(25)15(9(2)24)18(23-16)22-13-6-4-10(21)7-12(13)20/h3-7H,1-2H3,(H2,22,23,25)
InChIKeyIHHODGMWETWFMN-UHFFFAOYSA-N
MW379.22 g/mol
LogP5.23
Rot. Bonds3

About 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one

3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one (PubChem CID 25014057) has the molecular formula C18H13Cl2FN2O2 and a molecular weight of 379.22 g/mol. Its IUPAC name is 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one
PubChem CID25014057
Molecular FormulaC18H13Cl2FN2O2
Molecular Weight379.22 g/mol
Exact Mass378.03
IUPAC Name3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(F)cc2Cl)[nH]c2c(Cl)ccc(C)c2c1=O
InChIInChI=1S/C18H13Cl2FN2O2/c1-8-3-5-11(19)16-14(8)17(25)15(9(2)24)18(23-16)22-13-6-4-10(21)7-12(13)20/h3-7H,1-2H3,(H2,22,23,25)
InChIKeyIHHODGMWETWFMN-UHFFFAOYSA-N
XLogP5.23
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.22
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one (CID 25014057) is 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one is CC(=O)c1c(Nc2ccc(F)cc2Cl)[nH]c2c(Cl)ccc(C)c2c1=O.
What is the InChIKey of 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one?
The InChIKey is IHHODGMWETWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O2/c1-8-3-5-11(19)16-14(8)17(25)15(9(2)24)18(23-16)22-13-6-4-10(21)7-12(13)20/h3-7H,1-2H3,(H2,22,23,25).
What are the key properties of 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one?
3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one has a molecular weight of 379.22 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-chloro-2-(2-chloro-4-fluoroanilino)-5-methyl-1H-quinolin-4-one is sourced from PubChem (CID 25014057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).