(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C25H20ClN3O2 — CID 126378774

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c1-2-30-23-14-18(13-20(26)24(23)31-16-17-8-4-3-5-9-17)12-19(15-27)25-28-21-10-6-7-11-22(21)29-25/h3-14H,2,16H2,1H3,(H,28,29)/b19-12-
InChIKeyKNBLAZDTDBIYLH-UNOMPAQXSA-N
MW429.91 g/mol
LogP6.26
Rot. Bonds7

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 126378774) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID126378774
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c1-2-30-23-14-18(13-20(26)24(23)31-16-17-8-4-3-5-9-17)12-19(15-27)25-28-21-10-6-7-11-22(21)29-25/h3-14H,2,16H2,1H3,(H,28,29)/b19-12-
InChIKeyKNBLAZDTDBIYLH-UNOMPAQXSA-N
XLogP6.26
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126070664
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 126378774) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is KNBLAZDTDBIYLH-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-2-30-23-14-18(13-20(26)24(23)31-16-17-8-4-3-5-9-17)12-19(15-27)25-28-21-10-6-7-11-22(21)29-25/h3-14H,2,16H2,1H3,(H,28,29)/b19-12-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 429.91 g/mol, XLogP of 6.26, 7 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-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 126378774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).