[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C20H14FN3O3 — CID 137266459

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESN#C/C(=C(\O)COC(=O)/C=C/c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H14FN3O3/c21-14-5-3-4-13(10-14)8-9-19(26)27-12-18(25)15(11-22)20-23-16-6-1-2-7-17(16)24-20/h1-10,25H,12H2,(H,23,24)/b9-8+,18-15+
InChIKeyVPZOEMSFQPVFJS-QZCFRGDJSA-N
MW363.35 g/mol
LogP3.75
Rot. Bonds5

About [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 137266459) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID137266459
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESN#C/C(=C(\O)COC(=O)/C=C/c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H14FN3O3/c21-14-5-3-4-13(10-14)8-9-19(26)27-12-18(25)15(11-22)20-23-16-6-1-2-7-17(16)24-20/h1-10,25H,12H2,(H,23,24)/b9-8+,18-15+
InChIKeyVPZOEMSFQPVFJS-QZCFRGDJSA-N
XLogP3.75
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.75
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 137271605
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4318139
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
CID 135613866
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
[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)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 137266459) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate is N#C/C(=C(\O)COC(=O)/C=C/c1cccc(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is VPZOEMSFQPVFJS-QZCFRGDJSA-N. The full InChI is InChI=1S/C20H14FN3O3/c21-14-5-3-4-13(10-14)8-9-19(26)27-12-18(25)15(11-22)20-23-16-6-1-2-7-17(16)24-20/h1-10,25H,12H2,(H,23,24)/b9-8+,18-15+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 363.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 137266459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).