5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one

C19H12Cl2F2N2O2 — CID 134458157

IUPAC5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one
SMILESO=C(c1c(Nc2ccc(F)cc2F)[nH]c2c(Cl)ccc(Cl)c2c1=O)C1CC1
InChIInChI=1S/C19H12Cl2F2N2O2/c20-10-4-5-11(21)16-14(10)18(27)15(17(26)8-1-2-8)19(25-16)24-13-6-3-9(22)7-12(13)23/h3-8H,1-2H2,(H2,24,25,27)
InChIKeyPSOUEFWMAAHBBC-UHFFFAOYSA-N
MW409.22 g/mol
LogP5.45
Rot. Bonds4

About 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one

5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one (PubChem CID 134458157) has the molecular formula C19H12Cl2F2N2O2 and a molecular weight of 409.22 g/mol. Its IUPAC name is 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one
PubChem CID134458157
Molecular FormulaC19H12Cl2F2N2O2
Molecular Weight409.22 g/mol
Exact Mass408.02
IUPAC Name5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one
SMILESO=C(c1c(Nc2ccc(F)cc2F)[nH]c2c(Cl)ccc(Cl)c2c1=O)C1CC1
InChIInChI=1S/C19H12Cl2F2N2O2/c20-10-4-5-11(21)16-14(10)18(27)15(17(26)8-1-2-8)19(25-16)24-13-6-3-9(22)7-12(13)23/h3-8H,1-2H2,(H2,24,25,27)
InChIKeyPSOUEFWMAAHBBC-UHFFFAOYSA-N
XLogP5.45
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.22
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one?
The IUPAC name of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one (CID 134458157) is 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one.
What is the SMILES notation for 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one?
The canonical SMILES for 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one is O=C(c1c(Nc2ccc(F)cc2F)[nH]c2c(Cl)ccc(Cl)c2c1=O)C1CC1.
What is the InChIKey of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one?
The InChIKey is PSOUEFWMAAHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F2N2O2/c20-10-4-5-11(21)16-14(10)18(27)15(17(26)8-1-2-8)19(25-16)24-13-6-3-9(22)7-12(13)23/h3-8H,1-2H2,(H2,24,25,27).
What are the key properties of 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one?
5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one has a molecular weight of 409.22 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-(cyclopropanecarbonyl)-2-(2,4-difluoroanilino)-1H-quinolin-4-one is sourced from PubChem (CID 134458157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).