N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C18H11F3N4O5 — CID 89261821

IUPACN-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/C=C/c1ccc([N+](=O)[O-])o1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C18H11F3N4O5/c19-18(20,21)13-5-1-4-11-15(13)22-9-12(16(11)26)17(27)24-23-8-2-3-10-6-7-14(30-10)25(28)29/h1-9H,(H,22,26)(H,24,27)/b3-2+,23-8+
InChIKeyCXUKPPCEOIKAJT-NUGJOHSDSA-N
MW420.30 g/mol
LogP3.48
Rot. Bonds5

About N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 89261821) has the molecular formula C18H11F3N4O5 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID89261821
Molecular FormulaC18H11F3N4O5
Molecular Weight420.30 g/mol
Exact Mass420.07
IUPAC NameN-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/C=C/c1ccc([N+](=O)[O-])o1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C18H11F3N4O5/c19-18(20,21)13-5-1-4-11-15(13)22-9-12(16(11)26)17(27)24-23-8-2-3-10-6-7-14(30-10)25(28)29/h1-9H,(H,22,26)(H,24,27)/b3-2+,23-8+
InChIKeyCXUKPPCEOIKAJT-NUGJOHSDSA-N
XLogP3.48
TPSA130.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
CID 71086640
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
N'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
CID 11982845
N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 6445699
4-oxo-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 42589550
1-ethyl-N-[(5-nitrofuran-2-yl)methylideneamino]-4-oxoquinoline-3-carboxamide
CID 71597983
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
CID 56931558
2-[4-[hydroxy-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-5,5-dimethyl-2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
CID 123689799
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 89261821) is N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])o1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is CXUKPPCEOIKAJT-NUGJOHSDSA-N. The full InChI is InChI=1S/C18H11F3N4O5/c19-18(20,21)13-5-1-4-11-15(13)22-9-12(16(11)26)17(27)24-23-8-2-3-10-6-7-14(30-10)25(28)29/h1-9H,(H,22,26)(H,24,27)/b3-2+,23-8+.
What are the key properties of N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 420.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 89261821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).