(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile

C22H23N3O — CID 18291334

IUPAC(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N3O/c1-3-4-7-14-26-19-12-10-17(11-13-19)15-18(16-23)22-24-20-8-5-6-9-21(20)25(22)2/h5-6,8-13,15H,3-4,7,14H2,1-2H3/b18-15+
InChIKeyXBKYYZIXRNPZTF-OBGWFSINSA-N
MW345.45 g/mol
LogP5.21
Rot. Bonds7

About (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile

(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile (PubChem CID 18291334) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
PubChem CID18291334
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H23N3O/c1-3-4-7-14-26-19-12-10-17(11-13-19)15-18(16-23)22-24-20-8-5-6-9-21(20)25(22)2/h5-6,8-13,15H,3-4,7,14H2,1-2H3/b18-15+
InChIKeyXBKYYZIXRNPZTF-OBGWFSINSA-N
XLogP5.21
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530526
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029
(Z)-3-(3-bromo-4-propoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532716
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 20834718
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 110534756
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile (CID 18291334) is (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile is CCCCCOc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The InChIKey is XBKYYZIXRNPZTF-OBGWFSINSA-N. The full InChI is InChI=1S/C22H23N3O/c1-3-4-7-14-26-19-12-10-17(11-13-19)15-18(16-23)22-24-20-8-5-6-9-21(20)25(22)2/h5-6,8-13,15H,3-4,7,14H2,1-2H3/b18-15+.
What are the key properties of (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile has a molecular weight of 345.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 18291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).