4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid

C27H22Cl2N2O3 — CID 10390981

IUPAC4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c1-2-31-16-25(23-13-10-21(28)15-24(23)29)30-26(31)14-7-18-5-11-22(12-6-18)34-17-19-3-8-20(9-4-19)27(32)33/h3-16H,2,17H2,1H3,(H,32,33)/b14-7+
InChIKeyOAISZKKLWCAVQQ-VGOFMYFVSA-N
MW493.39 g/mol
LogP7.32
Rot. Bonds8

About 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid

4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid (PubChem CID 10390981) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid
PubChem CID10390981
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H22Cl2N2O3/c1-2-31-16-25(23-13-10-21(28)15-24(23)29)30-26(31)14-7-18-5-11-22(12-6-18)34-17-19-3-8-20(9-4-19)27(32)33/h3-16H,2,17H2,1H3,(H,32,33)/b14-7+
InChIKeyOAISZKKLWCAVQQ-VGOFMYFVSA-N
XLogP7.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

CID 117629741
CID 117629741
CID 121269564
CID 121269564
CID 126752343
CID 126752343
CID 10046844
CID 10046844
CID 10250304
CID 10250304
CID 15144933
CID 15144933
CID 15144935
CID 15144935
CID 44209616
CID 44209616
CID 126752324
CID 126752324
CID 132009612
CID 132009612
CID 141483211
CID 141483211
CID 126752345
CID 126752345

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid (CID 10390981) is 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid?
The InChIKey is OAISZKKLWCAVQQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c1-2-31-16-25(23-13-10-21(28)15-24(23)29)30-26(31)14-7-18-5-11-22(12-6-18)34-17-19-3-8-20(9-4-19)27(32)33/h3-16H,2,17H2,1H3,(H,32,33)/b14-7+.
What are the key properties of 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid has a molecular weight of 493.39 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).