[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate

C19H13F2N3O3 — CID 135836633

IUPAC[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H13F2N3O3/c1-10(27-19(26)11-6-12(20)8-13(21)7-11)17(25)14(9-22)18-23-15-4-2-3-5-16(15)24-18/h2-8,10,25H,1H3,(H,23,24)/b17-14-/t10-/m1/s1
InChIKeyABAVXLKKSNCOBN-BXWLNTHASA-N
MW369.33 g/mol
LogP3.88
Rot. Bonds4

About [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate

[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate (PubChem CID 135836633) has the molecular formula C19H13F2N3O3 and a molecular weight of 369.33 g/mol. Its IUPAC name is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
PubChem CID135836633
Molecular FormulaC19H13F2N3O3
Molecular Weight369.33 g/mol
Exact Mass369.09
IUPAC Name[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H13F2N3O3/c1-10(27-19(26)11-6-12(20)8-13(21)7-11)17(25)14(9-22)18-23-15-4-2-3-5-16(15)24-18/h2-8,10,25H,1H3,(H,23,24)/b17-14-/t10-/m1/s1
InChIKeyABAVXLKKSNCOBN-BXWLNTHASA-N
XLogP3.88
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.88
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,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-methyl-3-nitrobenzoate
CID 135702715
[(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-(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] (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] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[(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] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 135777656

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate (CID 135836633) is [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)cc(F)c1)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate?
The InChIKey is ABAVXLKKSNCOBN-BXWLNTHASA-N. The full InChI is InChI=1S/C19H13F2N3O3/c1-10(27-19(26)11-6-12(20)8-13(21)7-11)17(25)14(9-22)18-23-15-4-2-3-5-16(15)24-18/h2-8,10,25H,1H3,(H,23,24)/b17-14-/t10-/m1/s1.
What are the key properties of [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate?
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate has a molecular weight of 369.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 135836633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).