8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one

C20H16Cl2FN3O4 — CID 70681074

IUPAC8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
SMILESCC(C)CC(=O)c1c(Nc2ccc(Cl)cc2F)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C20H16Cl2FN3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)
InChIKeyHQFCKQLIQSYTSC-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.85
Rot. Bonds6

About 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one

8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one (PubChem CID 70681074) has the molecular formula C20H16Cl2FN3O4 and a molecular weight of 452.27 g/mol. Its IUPAC name is 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
PubChem CID70681074
Molecular FormulaC20H16Cl2FN3O4
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC Name8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
SMILESCC(C)CC(=O)c1c(Nc2ccc(Cl)cc2F)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O
InChIInChI=1S/C20H16Cl2FN3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28)
InChIKeyHQFCKQLIQSYTSC-UHFFFAOYSA-N
XLogP5.85
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-[3,5-bis(trifluoromethyl)anilino]-8-chloro-5-fluoro-1H-quinolin-4-one;8-chloro-3-(cyclopropanecarbonyl)-2-(3,5-dichloroanilino)-5-nitro-1H-quinolin-4-one;8-chloro-2-(2,3-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one;8-chloro-2-(3,5-dichloroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
CID 159513679
8-chloro-3-(3-methylbutanoyl)-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;8-chloro-3-(3-methylbutanoyl)-2-morpholin-4-yl-5-nitro-1H-quinolin-4-one
CID 163854380
3-acetyl-2-(4-bromo-2-chloroanilino)-6-chloro-8-nitro-1H-quinolin-4-one
CID 25013877
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983
3-acetyl-8-chloro-5-fluoro-2-(3-fluoroanilino)-1H-quinolin-4-one
CID 25014061
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
CID 114897912
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236
2-chloro-N-[1-(4-chloro-2-nitroanilino)propan-2-yl]-4,5-difluorobenzamide
CID 600418
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one?
The IUPAC name of 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one (CID 70681074) is 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one is CC(C)CC(=O)c1c(Nc2ccc(Cl)cc2F)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.
What is the InChIKey of 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one?
The InChIKey is HQFCKQLIQSYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O4/c1-9(2)7-15(27)17-19(28)16-14(26(29)30)6-4-11(22)18(16)25-20(17)24-13-5-3-10(21)8-12(13)23/h3-6,8-9H,7H2,1-2H3,(H2,24,25,28).
What are the key properties of 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one?
8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one has a molecular weight of 452.27 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one is sourced from PubChem (CID 70681074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).