[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate

C19H15FN4O5 — CID 42918538

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESCC(OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O5/c1-12(18(25)22-14-4-8-16(9-5-14)24(27)28)29-19(26)17-10-21-11-23(17)15-6-2-13(20)3-7-15/h2-12H,1H3,(H,22,25)
InChIKeyMCNSPQOMXQVDHS-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.10
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate (PubChem CID 42918538) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate
PubChem CID42918538
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESCC(OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O5/c1-12(18(25)22-14-4-8-16(9-5-14)24(27)28)29-19(26)17-10-21-11-23(17)15-6-2-13(20)3-7-15/h2-12H,1H3,(H,22,25)
InChIKeyMCNSPQOMXQVDHS-UHFFFAOYSA-N
XLogP3.10
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.10
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

2-(4-fluoroanilino)-N-(4-nitrophenyl)propanamide
CID 47005812
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985150
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984760
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate (CID 42918538) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate is CC(OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is MCNSPQOMXQVDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5/c1-12(18(25)22-14-4-8-16(9-5-14)24(27)28)29-19(26)17-10-21-11-23(17)15-6-2-13(20)3-7-15/h2-12H,1H3,(H,22,25).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 398.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 42918538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).