(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile

C20H18ClN3O2 — CID 40688089

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H18ClN3O2/c1-3-8-26-19-15(21)10-13(11-18(19)25-2)9-14(12-22)20-23-16-6-4-5-7-17(16)24-20/h4-7,9-11H,3,8H2,1-2H3,(H,23,24)/b14-9+
InChIKeyHIBFYUUVUXEJLC-NTEUORMPSA-N
MW367.84 g/mol
LogP5.08
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 40688089) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
PubChem CID40688089
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H18ClN3O2/c1-3-8-26-19-15(21)10-13(11-18(19)25-2)9-14(12-22)20-23-16-6-4-5-7-17(16)24-20/h4-7,9-11H,3,8H2,1-2H3,(H,23,24)/b14-9+
InChIKeyHIBFYUUVUXEJLC-NTEUORMPSA-N
XLogP5.08
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 55.08
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-(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
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110533604
(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-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 46741686
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 126375652
2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126395542
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile (CID 40688089) is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile is CCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is HIBFYUUVUXEJLC-NTEUORMPSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-3-8-26-19-15(21)10-13(11-18(19)25-2)9-14(12-22)20-23-16-6-4-5-7-17(16)24-20/h4-7,9-11H,3,8H2,1-2H3,(H,23,24)/b14-9+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 367.84 g/mol, XLogP of 5.08, 6 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-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 40688089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).