(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile

C22H23N3O2 — CID 74766132

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OCCC)c1
InChIInChI=1S/C22H23N3O2/c1-3-11-26-18-10-9-16(21(14-18)27-12-4-2)13-17(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)/b17-13-
InChIKeyOEINMDBFQPLBAV-LGMDPLHJSA-N
MW361.45 g/mol
LogP5.20
Rot. Bonds8

About (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile (PubChem CID 74766132) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
PubChem CID74766132
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OCCC)c1
InChIInChI=1S/C22H23N3O2/c1-3-11-26-18-10-9-16(21(14-18)27-12-4-2)13-17(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)/b17-13-
InChIKeyOEINMDBFQPLBAV-LGMDPLHJSA-N
XLogP5.20
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.20
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

(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
CID 2966921
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 3542321
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
2-(1H-benzimidazol-2-yl)-3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3739368
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
(Z)-3-(3-butoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537057

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile (CID 74766132) is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OCCC)c1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The InChIKey is OEINMDBFQPLBAV-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-11-26-18-10-9-16(21(14-18)27-12-4-2)13-17(15-23)22-24-19-7-5-6-8-20(19)25-22/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile has a molecular weight of 361.45 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 74766132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).