4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid

C24H15Cl2N3O3 — CID 126072730

IUPAC4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H15Cl2N3O3/c25-18-10-15(9-17(12-27)23-28-20-3-1-2-4-21(20)29-23)11-19(26)22(18)32-13-14-5-7-16(8-6-14)24(30)31/h1-11H,13H2,(H,28,29)(H,30,31)/b17-9+
InChIKeyAGHASZGJSPBIJK-RQZCQDPDSA-N
MW464.31 g/mol
LogP6.21
Rot. Bonds6

About 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid

4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid (PubChem CID 126072730) has the molecular formula C24H15Cl2N3O3 and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
PubChem CID126072730
Molecular FormulaC24H15Cl2N3O3
Molecular Weight464.31 g/mol
Exact Mass463.05
IUPAC Name4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H15Cl2N3O3/c25-18-10-15(9-17(12-27)23-28-20-3-1-2-4-21(20)29-23)11-19(26)22(18)32-13-14-5-7-16(8-6-14)24(30)31/h1-11H,13H2,(H,28,29)(H,30,31)/b17-9+
InChIKeyAGHASZGJSPBIJK-RQZCQDPDSA-N
XLogP6.21
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
CID 126054298
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124548781
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid (CID 126072730) is 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid is N#C/C(=C\c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
The InChIKey is AGHASZGJSPBIJK-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3/c25-18-10-15(9-17(12-27)23-28-20-3-1-2-4-21(20)29-23)11-19(26)22(18)32-13-14-5-7-16(8-6-14)24(30)31/h1-11H,13H2,(H,28,29)(H,30,31)/b17-9+.
What are the key properties of 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid has a molecular weight of 464.31 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).