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

C21H19N3O4 — CID 2980453

IUPAC2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCC(=O)O
InChIInChI=1S/C21H19N3O4/c1-12-7-16-17(8-13(12)2)24-21(23-16)15(10-22)9-14-5-4-6-18(27-3)20(14)28-11-19(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPUBRNRDSWOEWFC-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.72
Rot. Bonds6

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

2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid (PubChem CID 2980453) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
PubChem CID2980453
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCC(=O)O
InChIInChI=1S/C21H19N3O4/c1-12-7-16-17(8-13(12)2)24-21(23-16)15(10-22)9-14-5-4-6-18(27-3)20(14)28-11-19(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPUBRNRDSWOEWFC-UHFFFAOYSA-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'}

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Related Compounds

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 110531139
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 6303573
(Z)-3-(2,3-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536384
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110531734
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
2-[4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,6-diiodophenoxy]acetic acid
CID 3986117
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid (CID 2980453) is 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid is COc1cccc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is PUBRNRDSWOEWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-7-16-17(8-13(12)2)24-21(23-16)15(10-22)9-14-5-4-6-18(27-3)20(14)28-11-19(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-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-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 2980453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).