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

C21H21N3O3 — CID 110534904

IUPAC(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O3/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(11-22)8-14-9-18(25-3)20(27-5)19(10-14)26-4/h6-10H,1-5H3,(H,23,24)/b15-8-
InChIKeyMOVWCURQNUAHAD-NVNXTCNLSA-N
MW363.42 g/mol
LogP4.27
Rot. Bonds5

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

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 110534904) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID110534904
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O3/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(11-22)8-14-9-18(25-3)20(27-5)19(10-14)26-4/h6-10H,1-5H3,(H,23,24)/b15-8-
InChIKeyMOVWCURQNUAHAD-NVNXTCNLSA-N
XLogP4.27
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983270
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110533604
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
(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
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
(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
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5132779
3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3517663

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 110534904) is (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is MOVWCURQNUAHAD-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(11-22)8-14-9-18(25-3)20(27-5)19(10-14)26-4/h6-10H,1-5H3,(H,23,24)/b15-8-.
What are the key properties of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 363.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110534904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).