3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C23H23N3O2 — CID 2983270

IUPAC3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O2/c1-6-7-17-10-16(12-21(27-4)22(17)28-5)11-18(13-24)23-25-19-8-14(2)15(3)9-20(19)26-23/h6,8-12H,1,7H2,2-5H3,(H,25,26)
InChIKeyNZQMIALJHANKIB-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.99
Rot. Bonds6

About 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 2983270) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID2983270
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC=CCc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O2/c1-6-7-17-10-16(12-21(27-4)22(17)28-5)11-18(13-24)23-25-19-8-14(2)15(3)9-20(19)26-23/h6,8-12H,1,7H2,2-5H3,(H,25,26)
InChIKeyNZQMIALJHANKIB-UHFFFAOYSA-N
XLogP4.99
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)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-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
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
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2972503
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110531734
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 6303573
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5017514
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 2983270) is 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is C=CCc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NZQMIALJHANKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-6-7-17-10-16(12-21(27-4)22(17)28-5)11-18(13-24)23-25-19-8-14(2)15(3)9-20(19)26-23/h6,8-12H,1,7H2,2-5H3,(H,25,26).
What are the key properties of 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 373.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2983270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).