2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile

C20H18N4O4 — CID 4017654

IUPAC2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H18N4O4/c1-4-28-18-9-13(8-17(19(18)25)24(26)27)7-14(10-21)20-22-15-5-11(2)12(3)6-16(15)23-20/h5-9,25H,4H2,1-3H3,(H,22,23)
InChIKeyVLCOOTXIPWAURU-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.26
Rot. Bonds5

About 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile

2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 4017654) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID4017654
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H18N4O4/c1-4-28-18-9-13(8-17(19(18)25)24(26)27)7-14(10-21)20-22-15-5-11(2)12(3)6-16(15)23-20/h5-9,25H,4H2,1-3H3,(H,22,23)
InChIKeyVLCOOTXIPWAURU-UHFFFAOYSA-N
XLogP4.26
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)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

Related Compounds

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 136781842
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4566805
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride
CID 171151178
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3517663
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110533604
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4528039
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile (CID 4017654) is 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is VLCOOTXIPWAURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-4-28-18-9-13(8-17(19(18)25)24(26)27)7-14(10-21)20-22-15-5-11(2)12(3)6-16(15)23-20/h5-9,25H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile?
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 378.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4017654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).