[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate

C20H16N4O5 — CID 135702715

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O5/c1-11-7-8-13(9-17(11)24(27)28)20(26)29-12(2)18(25)14(10-21)19-22-15-5-3-4-6-16(15)23-19/h3-9,12,25H,1-2H3,(H,22,23)/b18-14-/t12-/m0/s1
InChIKeyCNFFUXNPTOWDLQ-XHAIIGHRSA-N
MW392.37 g/mol
LogP3.82
Rot. Bonds5

About [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 135702715) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID135702715
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O5/c1-11-7-8-13(9-17(11)24(27)28)20(26)29-12(2)18(25)14(10-21)19-22-15-5-3-4-6-16(15)23-19/h3-9,12,25H,1-2H3,(H,22,23)/b18-14-/t12-/m0/s1
InChIKeyCNFFUXNPTOWDLQ-XHAIIGHRSA-N
XLogP3.82
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 135815772
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 135725607
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
CID 135932382
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 135777644
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 135404679
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 135427177
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 135874226
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate (CID 135702715) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O[C@@H](C)/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is CNFFUXNPTOWDLQ-XHAIIGHRSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-11-7-8-13(9-17(11)24(27)28)20(26)29-12(2)18(25)14(10-21)19-22-15-5-3-4-6-16(15)23-19/h3-9,12,25H,1-2H3,(H,22,23)/b18-14-/t12-/m0/s1.
What are the key properties of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 392.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 135702715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).