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

C78H54Cl10F7N11O14 — CID 159513679

IUPAC3-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
SMILESCC(=O)c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2c(Cl)ccc(F)c2c1=O.CC(C)CC(=O)c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.O=C(c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1
InChIInChI=1S/2C20H16Cl3N3O4.C19H12Cl3N3O4.C19H10ClF7N2O2/c1-9(2)5-15(27)17-19(28)16-14(26(29)30)4-3-13(23)18(16)25-20(17)24-12-7-10(21)6-11(22)8-12;1-9(2)8-14(27)16-19(28)15-13(26(29)30)7-6-11(22)18(15)25-20(16)24-12-5-3-4-10(21)17(12)23;20-9-5-10(21)7-11(6-9)23-19-15(17(26)8-1-2-8)18(27)14-13(25(28)29)4-3-12(22)16(14)24-19;1-7(30)13-16(31)14-12(21)3-2-11(20)15(14)29-17(13)28-10-5-8(18(22,23)24)4-9(6-10)19(25,26)27/h3-4,6-9H,5H2,1-2H3,(H2,24,25,28);3-7,9H,8H2,1-2H3,(H2,24,25,28);3-8H,1-2H2,(H2,23,24,27);2-6H,1H3,(H2,28,29,31)
InChIKeyMAXKUFSXXMUCEU-UHFFFAOYSA-N
MW1856.87 g/mol
LogP24.77
Rot. Bonds20

About 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

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 (PubChem CID 159513679) has the molecular formula C78H54Cl10F7N11O14 and a molecular weight of 1856.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159513679
Molecular FormulaC78H54Cl10F7N11O14
Molecular Weight1856.87 g/mol
Exact Mass1851.06
IUPAC Name3-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
SMILESCC(=O)c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2c(Cl)ccc(F)c2c1=O.CC(C)CC(=O)c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.O=C(c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1
InChIInChI=1S/2C20H16Cl3N3O4.C19H12Cl3N3O4.C19H10ClF7N2O2/c1-9(2)5-15(27)17-19(28)16-14(26(29)30)4-3-13(23)18(16)25-20(17)24-12-7-10(21)6-11(22)8-12;1-9(2)8-14(27)16-19(28)15-13(26(29)30)7-6-11(22)18(15)25-20(16)24-12-5-3-4-10(21)17(12)23;20-9-5-10(21)7-11(6-9)23-19-15(17(26)8-1-2-8)18(27)14-13(25(28)29)4-3-12(22)16(14)24-19;1-7(30)13-16(31)14-12(21)3-2-11(20)15(14)29-17(13)28-10-5-8(18(22,23)24)4-9(6-10)19(25,26)27/h3-4,6-9H,5H2,1-2H3,(H2,24,25,28);3-7,9H,8H2,1-2H3,(H2,24,25,28);3-8H,1-2H2,(H2,23,24,27);2-6H,1H3,(H2,28,29,31)
InChIKeyMAXKUFSXXMUCEU-UHFFFAOYSA-N
XLogP24.77
TPSA377.26 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001856.87
LogP ≤ 524.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-chloro-2-(4-chloro-2-fluoroanilino)-3-(3-methylbutanoyl)-5-nitro-1H-quinolin-4-one
CID 70681074
3-acetyl-8-chloro-5-fluoro-2-(3-fluoroanilino)-1H-quinolin-4-one
CID 25014061
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
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46801992
acetyl chloride;3-acetyl-8-chloro-2-(2,4-dichloroanilino)-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfanyl-5-nitro-1H-quinolin-4-one;3-acetyl-8-chloro-2-methylsulfinyl-5-nitro-1H-quinolin-4-one;2-[bis(methylsulfanyl)methylidene]-N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2-chloro-5-nitroaniline;N-(2-chloro-5-nitrophenyl)-3-oxobutanamide;2,4-dichloroaniline;2,2-dimethyl-1,3-dioxane-4,6-dione;5-(1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 163797887
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
CID 10061973
3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one
CID 163803980
N-(5-chloro-2-nitrophenyl)-2,6-difluorobenzamide
CID 69363833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2c(Cl)ccc(F)c2c1=O.CC(C)CC(=O)c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.CC(C)CC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O.O=C(c1c(Nc2cc(Cl)cc(Cl)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is MAXKUFSXXMUCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16Cl3N3O4.C19H12Cl3N3O4.C19H10ClF7N2O2/c1-9(2)5-15(27)17-19(28)16-14(26(29)30)4-3-13(23)18(16)25-20(17)24-12-7-10(21)6-11(22)8-12;1-9(2)8-14(27)16-19(28)15-13(26(29)30)7-6-11(22)18(15)25-20(16)24-12-5-3-4-10(21)17(12)23;20-9-5-10(21)7-11(6-9)23-19-15(17(26)8-1-2-8)18(27)14-13(25(28)29)4-3-12(22)16(14)24-19;1-7(30)13-16(31)14-12(21)3-2-11(20)15(14)29-17(13)28-10-5-8(18(22,23)24)4-9(6-10)19(25,26)27/h3-4,6-9H,5H2,1-2H3,(H2,24,25,28);3-7,9H,8H2,1-2H3,(H2,24,25,28);3-8H,1-2H2,(H2,23,24,27);2-6H,1H3,(H2,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 1856.87 g/mol, XLogP of 24.77, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159513679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).