3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid

C25H20N4O3 — CID 73372336

IUPAC3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N4O3/c1-2-32-23-13-16(10-11-22(23)27-19-7-5-6-17(14-19)25(30)31)12-18(15-26)24-28-20-8-3-4-9-21(20)29-24/h3-14,27H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyIWAYFECNJKSCCF-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.47
Rot. Bonds7

About 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid

3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid (PubChem CID 73372336) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid
PubChem CID73372336
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N4O3/c1-2-32-23-13-16(10-11-22(23)27-19-7-5-6-17(14-19)25(30)31)12-18(15-26)24-28-20-8-3-4-9-21(20)29-24/h3-14,27H,2H2,1H3,(H,28,29)(H,30,31)
InChIKeyIWAYFECNJKSCCF-UHFFFAOYSA-N
XLogP5.47
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(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]-N-(3-nitrophenyl)acetamide
CID 71950538
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
(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
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3899773
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid?
The IUPAC name of 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid (CID 73372336) is 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid.
What is the SMILES notation for 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid?
The canonical SMILES for 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid is CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid?
The InChIKey is IWAYFECNJKSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-32-23-13-16(10-11-22(23)27-19-7-5-6-17(14-19)25(30)31)12-18(15-26)24-28-20-8-3-4-9-21(20)29-24/h3-14,27H,2H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid?
3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid is sourced from PubChem (CID 73372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).