(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile

C20H16N4O2 — CID 124650780

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N
InChIInChI=1S/C20H16N4O2/c1-2-25-19-12-14(7-8-18(19)26-10-9-21)11-15(13-22)20-23-16-5-3-4-6-17(16)24-20/h3-8,11-12H,2,10H2,1H3,(H,23,24)/b15-11+
InChIKeyDXRATWZTGIRCIT-RVDMUPIBSA-N
MW344.37 g/mol
LogP3.93
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile (PubChem CID 124650780) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
PubChem CID124650780
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N
InChIInChI=1S/C20H16N4O2/c1-2-25-19-12-14(7-8-18(19)26-10-9-21)11-15(13-22)20-23-16-5-3-4-6-17(16)24-20/h3-8,11-12H,2,10H2,1H3,(H,23,24)/b15-11+
InChIKeyDXRATWZTGIRCIT-RVDMUPIBSA-N
XLogP3.93
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3899773
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
(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-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile (CID 124650780) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile?
The InChIKey is DXRATWZTGIRCIT-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-2-25-19-12-14(7-8-18(19)26-10-9-21)11-15(13-22)20-23-16-5-3-4-6-17(16)24-20/h3-8,11-12H,2,10H2,1H3,(H,23,24)/b15-11+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 344.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 124650780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).