3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid

C26H20ClN3O4 — CID 124548781

IUPAC3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H20ClN3O4/c1-15-6-7-21-22(8-15)30-25(29-21)19(13-28)10-17-11-20(27)24(23(12-17)33-2)34-14-16-4-3-5-18(9-16)26(31)32/h3-12H,14H2,1-2H3,(H,29,30)(H,31,32)/b19-10-
InChIKeyZYPPKNQJGUWGLB-GRSHGNNSSA-N
MW473.92 g/mol
LogP5.87
Rot. Bonds7

About 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 124548781) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID124548781
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Name3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H20ClN3O4/c1-15-6-7-21-22(8-15)30-25(29-21)19(13-28)10-17-11-20(27)24(23(12-17)33-2)34-14-16-4-3-5-18(9-16)26(31)32/h3-12H,14H2,1-2H3,(H,29,30)(H,31,32)/b19-10-
InChIKeyZYPPKNQJGUWGLB-GRSHGNNSSA-N
XLogP5.87
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.87
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)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124551388
(Z)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379275
(E)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240570
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379007
(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532460
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
(Z)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379077
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3484719
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3543339

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 124548781) is 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZYPPKNQJGUWGLB-GRSHGNNSSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-15-6-7-21-22(8-15)30-25(29-21)19(13-28)10-17-11-20(27)24(23(12-17)33-2)34-14-16-4-3-5-18(9-16)26(31)32/h3-12H,14H2,1-2H3,(H,29,30)(H,31,32)/b19-10-.
What are the key properties of 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 473.92 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 124548781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).