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

C19H14N4O2 — CID 5290548

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N
InChIInChI=1S/C19H14N4O2/c1-24-18-11-13(6-7-17(18)25-9-8-20)10-14(12-21)19-22-15-4-2-3-5-16(15)23-19/h2-7,10-11H,9H2,1H3,(H,22,23)/b14-10+
InChIKeyOZKQIEPLEDRDAQ-GXDHUFHOSA-N
MW330.35 g/mol
LogP3.54
Rot. Bonds5

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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 5290548) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
PubChem CID5290548
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N
InChIInChI=1S/C19H14N4O2/c1-24-18-11-13(6-7-17(18)25-9-8-20)10-14(12-21)19-22-15-4-2-3-5-16(15)23-19/h2-7,10-11H,9H2,1H3,(H,22,23)/b14-10+
InChIKeyOZKQIEPLEDRDAQ-GXDHUFHOSA-N
XLogP3.54
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.54
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-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 50872133
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5334831
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 5293828
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
(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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile (CID 5290548) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC#N.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is OZKQIEPLEDRDAQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-24-18-11-13(6-7-17(18)25-9-8-20)10-14(12-21)19-22-15-4-2-3-5-16(15)23-19/h2-7,10-11H,9H2,1H3,(H,22,23)/b14-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 330.35 g/mol, XLogP of 3.54, 5 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-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5290548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).