(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile

C22H18N4O — CID 50858026

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2C)cc1
InChIInChI=1S/C22H18N4O/c1-15-11-16(14-26(15)18-7-9-19(27-2)10-8-18)12-17(13-23)22-24-20-5-3-4-6-21(20)25-22/h3-12,14H,1-2H3,(H,24,25)/b17-12+
InChIKeyQXYWWILRQNYXAJ-SFQUDFHCSA-N
MW354.41 g/mol
LogP4.73
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 50858026) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
PubChem CID50858026
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
SMILESCOc1ccc(-n2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2C)cc1
InChIInChI=1S/C22H18N4O/c1-15-11-16(14-26(15)18-7-9-19(27-2)10-8-18)12-17(13-23)22-24-20-5-3-4-6-21(20)25-22/h3-12,14H,1-2H3,(H,24,25)/b17-12+
InChIKeyQXYWWILRQNYXAJ-SFQUDFHCSA-N
XLogP4.73
TPSA66.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-2-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50857608
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile (CID 50858026) is (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile is COc1ccc(-n2cc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2C)cc1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
The InChIKey is QXYWWILRQNYXAJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18N4O/c1-15-11-16(14-26(15)18-7-9-19(27-2)10-8-18)12-17(13-23)22-24-20-5-3-4-6-21(20)25-22/h3-12,14H,1-2H3,(H,24,25)/b17-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 354.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 50858026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).