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

C20H17N3O4 — CID 135665430

IUPAC[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c1O
InChIInChI=1S/C20H17N3O4/c1-12-6-5-7-13(18(12)25)20(26)27-11-17(24)14(10-21)19-22-15-8-3-4-9-16(15)23(19)2/h3-9,24-25H,11H2,1-2H3/b17-14-
InChIKeyLGFBAAXGDXFDHU-VKAVYKQESA-N
MW363.37 g/mol
LogP3.24
Rot. Bonds4

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

[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate (PubChem CID 135665430) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
PubChem CID135665430
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c1O
InChIInChI=1S/C20H17N3O4/c1-12-6-5-7-13(18(12)25)20(26)27-11-17(24)14(10-21)19-22-15-8-3-4-9-16(15)23(19)2/h3-9,24-25H,11H2,1-2H3/b17-14-
InChIKeyLGFBAAXGDXFDHU-VKAVYKQESA-N
XLogP3.24
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[(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] 2-methyl-2-phenylpropanoate
CID 135550431
[(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] 3-phenyl-1H-pyrazole-5-carboxylate
CID 135780438
[(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] (2S)-2-phenylsulfanylpropanoate
CID 135774616
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 135614457
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 135779736
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-nitrobenzoate
CID 135466262

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate (CID 135665430) is [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3n2C)c1O.
What is the InChIKey of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is LGFBAAXGDXFDHU-VKAVYKQESA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-6-5-7-13(18(12)25)20(26)27-11-17(24)14(10-21)19-22-15-8-3-4-9-16(15)23(19)2/h3-9,24-25H,11H2,1-2H3/b17-14-.
What are the key properties of [(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate?
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 363.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxy-3-methylbenzoate is sourced from PubChem (CID 135665430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).