[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C24H19N3O6 — CID 5161556

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)o1
InChIInChI=1S/C24H19N3O6/c1-14-10-11-22(32-14)21-13-19(18-8-3-4-9-20(18)26-21)24(29)33-15(2)23(28)25-16-6-5-7-17(12-16)27(30)31/h3-13,15H,1-2H3,(H,25,28)
InChIKeyULAIXTCUKDPVAC-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.90
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 5161556) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID5161556
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)o1
InChIInChI=1S/C24H19N3O6/c1-14-10-11-22(32-14)21-13-19(18-8-3-4-9-20(18)26-21)24(29)33-15(2)23(28)25-16-6-5-7-17(12-16)27(30)31/h3-13,15H,1-2H3,(H,25,28)
InChIKeyULAIXTCUKDPVAC-UHFFFAOYSA-N
XLogP4.90
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[1-(3-nitroanilino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46806597
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2445849
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825289
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
N-(3-nitrophenyl)-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 1003099

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 5161556) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)o1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is ULAIXTCUKDPVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-14-10-11-22(32-14)21-13-19(18-8-3-4-9-20(18)26-21)24(29)33-15(2)23(28)25-16-6-5-7-17(12-16)27(30)31/h3-13,15H,1-2H3,(H,25,28).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 5161556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).