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

C21H20ClN3O2 — CID 18229981

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C21H20ClN3O2/c1-3-9-27-20-16(22)11-14(12-19(20)26-4-2)10-15(13-23)21-24-17-7-5-6-8-18(17)25-21/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,25)/b15-10+
InChIKeyPVFCIYQCCSSLGD-XNTDXEJSSA-N
MW381.86 g/mol
LogP5.47
Rot. Bonds7

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

(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile (PubChem CID 18229981) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
PubChem CID18229981
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C21H20ClN3O2/c1-3-9-27-20-16(22)11-14(12-19(20)26-4-2)10-15(13-23)21-24-17-7-5-6-8-18(17)25-21/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,25)/b15-10+
InChIKeyPVFCIYQCCSSLGD-XNTDXEJSSA-N
XLogP5.47
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.47
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-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(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)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110533604
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile (CID 18229981) is (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile is CCCOc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is PVFCIYQCCSSLGD-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-9-27-20-16(22)11-14(12-19(20)26-4-2)10-15(13-23)21-24-17-7-5-6-8-18(17)25-21/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,25)/b15-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 381.86 g/mol, XLogP of 5.47, 7 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-ethoxy-4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 18229981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).