2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid

C21H19N3O4 — CID 6303573

IUPAC2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCC(=O)O
InChIInChI=1S/C21H19N3O4/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(10-22)8-14-4-5-18(19(9-14)27-3)28-11-20(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)/b15-8+
InChIKeyHUXZGZQIZZFPFX-OVCLIPMQSA-N
MW377.40 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid (PubChem CID 6303573) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
PubChem CID6303573
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCC(=O)O
InChIInChI=1S/C21H19N3O4/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(10-22)8-14-4-5-18(19(9-14)27-3)28-11-20(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)/b15-8+
InChIKeyHUXZGZQIZZFPFX-OVCLIPMQSA-N
XLogP3.72
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 2980453
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6279629
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5140459
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
ethyl 2-[4-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]acetate
CID 135413367
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid (CID 6303573) is 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is HUXZGZQIZZFPFX-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-6-16-17(7-13(12)2)24-21(23-16)15(10-22)8-14-4-5-18(19(9-14)27-3)28-11-20(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)/b15-8+.
What are the key properties of 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 6303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).