[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate

C22H21N3O3 — CID 135550431

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
SMILESCn1c(/C(C#N)=C(\O)COC(=O)C(C)(C)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-22(2,15-9-5-4-6-10-15)21(27)28-14-19(26)16(13-23)20-24-17-11-7-8-12-18(17)25(20)3/h4-12,26H,14H2,1-3H3/b19-16-
InChIKeyHNYBCDIQDBHRTH-MNDPQUGUSA-N
MW375.43 g/mol
LogP3.89
Rot. Bonds5

About [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate (PubChem CID 135550431) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
PubChem CID135550431
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
SMILESCn1c(/C(C#N)=C(\O)COC(=O)C(C)(C)c2ccccc2)nc2ccccc21
InChIInChI=1S/C22H21N3O3/c1-22(2,15-9-5-4-6-10-15)21(27)28-14-19(26)16(13-23)20-24-17-11-7-8-12-18(17)25(20)3/h4-12,26H,14H2,1-3H3/b19-16-
InChIKeyHNYBCDIQDBHRTH-MNDPQUGUSA-N
XLogP3.89
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135774616
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-(4-methylphenyl)acetate
CID 135550468
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 135774609
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
CID 135665430
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 135780438
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,4-dichlorobenzoate
CID 135550399
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 3-methoxy-4-methylbenzoate
CID 135735264
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 135614457
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate (CID 135550431) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate is Cn1c(/C(C#N)=C(\O)COC(=O)C(C)(C)c2ccccc2)nc2ccccc21.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate?
The InChIKey is HNYBCDIQDBHRTH-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-22(2,15-9-5-4-6-10-15)21(27)28-14-19(26)16(13-23)20-24-17-11-7-8-12-18(17)25(20)3/h4-12,26H,14H2,1-3H3/b19-16-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate has a molecular weight of 375.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 135550431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).