(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile

C23H25N3O — CID 110535164

IUPAC(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1
InChIInChI=1S/C23H25N3O/c1-3-5-8-15-27-20-13-11-18(12-14-20)16-19(17-24)23-25-21-9-6-7-10-22(21)26(23)4-2/h6-7,9-14,16H,3-5,8,15H2,1-2H3/b19-16-
InChIKeyOUMWHQZKANSLEF-MNDPQUGUSA-N
MW359.47 g/mol
LogP5.69
Rot. Bonds8

About (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile

(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile (PubChem CID 110535164) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
PubChem CID110535164
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1
InChIInChI=1S/C23H25N3O/c1-3-5-8-15-27-20-13-11-18(12-14-20)16-19(17-24)23-25-21-9-6-7-10-22(21)26(23)4-2/h6-7,9-14,16H,3-5,8,15H2,1-2H3/b19-16-
InChIKeyOUMWHQZKANSLEF-MNDPQUGUSA-N
XLogP5.69
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.69
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

(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530526
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2893371
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530405
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533603
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 2793029

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile (CID 110535164) is (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile is CCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2CC)cc1.
What is the InChIKey of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
The InChIKey is OUMWHQZKANSLEF-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-5-8-15-27-20-13-11-18(12-14-20)16-19(17-24)23-25-21-9-6-7-10-22(21)26(23)4-2/h6-7,9-14,16H,3-5,8,15H2,1-2H3/b19-16-.
What are the key properties of (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile?
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile has a molecular weight of 359.47 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110535164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).