(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile

C22H23N3O2 — CID 74766378

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C22H23N3O2/c1-3-5-12-27-20-11-10-16(14-21(20)26-4-2)13-17(15-23)22-24-18-8-6-7-9-19(18)25-22/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b17-13-
InChIKeySMMUBNYYROWIGD-LGMDPLHJSA-N
MW361.45 g/mol
LogP5.20
Rot. Bonds8

About (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile (PubChem CID 74766378) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
PubChem CID74766378
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
SMILESCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C22H23N3O2/c1-3-5-12-27-20-11-10-16(14-21(20)26-4-2)13-17(15-23)22-24-18-8-6-7-9-19(18)25-22/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b17-13-
InChIKeySMMUBNYYROWIGD-LGMDPLHJSA-N
XLogP5.20
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
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
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(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-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile (CID 74766378) is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile is CCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is SMMUBNYYROWIGD-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-5-12-27-20-11-10-16(14-21(20)26-4-2)13-17(15-23)22-24-18-8-6-7-9-19(18)25-22/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 361.45 g/mol, XLogP of 5.20, 8 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-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 74766378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).