[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate

C19H14FN3O3 — CID 135809742

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
SMILESN#C/C(=C(/O)COC(=O)Cc1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14FN3O3/c20-13-5-3-4-12(8-13)9-18(25)26-11-17(24)14(10-21)19-22-15-6-1-2-7-16(15)23-19/h1-8,24H,9,11H2,(H,22,23)/b17-14-
InChIKeyJNHAYXYFRXGFQS-VKAVYKQESA-N
MW351.34 g/mol
LogP3.28
Rot. Bonds5

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate (PubChem CID 135809742) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
PubChem CID135809742
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
SMILESN#C/C(=C(/O)COC(=O)Cc1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H14FN3O3/c20-13-5-3-4-12(8-13)9-18(25)26-11-17(24)14(10-21)19-22-15-6-1-2-7-16(15)23-19/h1-8,24H,9,11H2,(H,22,23)/b17-14-
InChIKeyJNHAYXYFRXGFQS-VKAVYKQESA-N
XLogP3.28
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.28
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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 135916202
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 137266459
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 135466116

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate (CID 135809742) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate is N#C/C(=C(/O)COC(=O)Cc1cccc(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate?
The InChIKey is JNHAYXYFRXGFQS-VKAVYKQESA-N. The full InChI is InChI=1S/C19H14FN3O3/c20-13-5-3-4-12(8-13)9-18(25)26-11-17(24)14(10-21)19-22-15-6-1-2-7-16(15)23-19/h1-8,24H,9,11H2,(H,22,23)/b17-14-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate has a molecular weight of 351.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 135809742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).