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

C19H14FN3O3 — CID 135720110

IUPAC[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14FN3O3/c1-11(26-19(25)12-6-2-3-7-14(12)20)17(24)13(10-21)18-22-15-8-4-5-9-16(15)23-18/h2-9,11,24H,1H3,(H,22,23)/b17-13-/t11-/m0/s1
InChIKeyWPBFDJDKUPELMQ-DUQXYPDUSA-N
MW351.34 g/mol
LogP3.74
Rot. Bonds4

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

[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate (PubChem CID 135720110) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
PubChem CID135720110
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14FN3O3/c1-11(26-19(25)12-6-2-3-7-14(12)20)17(24)13(10-21)18-22-15-8-4-5-9-16(15)23-18/h2-9,11,24H,1H3,(H,22,23)/b17-13-/t11-/m0/s1
InChIKeyWPBFDJDKUPELMQ-DUQXYPDUSA-N
XLogP3.74
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
[(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] 4-(5-methylpyrazol-1-yl)benzoate
CID 135815772
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 4-methyl-3-nitrobenzoate
CID 135702715
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 135757044
[(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,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135718143
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 135841296
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 135777656

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate?
The IUPAC name of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate (CID 135720110) is [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate.
What is the SMILES notation for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate?
The canonical SMILES for [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate is C[C@H](OC(=O)c1ccccc1F)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate?
The InChIKey is WPBFDJDKUPELMQ-DUQXYPDUSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-11(26-19(25)12-6-2-3-7-14(12)20)17(24)13(10-21)18-22-15-8-4-5-9-16(15)23-18/h2-9,11,24H,1H3,(H,22,23)/b17-13-/t11-/m0/s1.
What are the key properties of [(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate?
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate has a molecular weight of 351.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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] 2-fluorobenzoate is sourced from PubChem (CID 135720110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).