(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H17N3O4 — CID 3130545

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4/c1-24-15-8-11(9-16(25-2)18(15)26-3)17(23)12(10-20)19-21-13-6-4-5-7-14(13)22-19/h4-9,23H,1-3H3,(H,21,22)/b17-12-
InChIKeyFBJGRQIMSDTOLC-ATVHPVEESA-N
MW351.36 g/mol
LogP3.54
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 3130545) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID3130545
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4/c1-24-15-8-11(9-16(25-2)18(15)26-3)17(23)12(10-20)19-21-13-6-4-5-7-14(13)22-19/h4-9,23H,1-3H3,(H,21,22)/b17-12-
InChIKeyFBJGRQIMSDTOLC-ATVHPVEESA-N
XLogP3.54
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
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'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 3130545) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is FBJGRQIMSDTOLC-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17N3O4/c1-24-15-8-11(9-16(25-2)18(15)26-3)17(23)12(10-20)19-21-13-6-4-5-7-14(13)22-19/h4-9,23H,1-3H3,(H,21,22)/b17-12-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 351.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3130545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).