4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C32H24Cl2N2O2S — CID 142933599

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCSc1cccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H24Cl2N2O2S/c1-39-27-4-2-3-25(17-27)23-10-5-21(6-11-23)9-16-31-35-30(28-15-14-26(33)18-29(28)34)20-36(31)19-22-7-12-24(13-8-22)32(37)38/h2-18,20H,19H2,1H3,(H,37,38)/b16-9+
InChIKeyKTUUUTXRQMOMED-CXUHLZMHSA-N
MW571.53 g/mol
LogP9.16
Rot. Bonds8

About 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 142933599) has the molecular formula C32H24Cl2N2O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID142933599
Molecular FormulaC32H24Cl2N2O2S
Molecular Weight571.53 g/mol
Exact Mass570.09
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCSc1cccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H24Cl2N2O2S/c1-39-27-4-2-3-25(17-27)23-10-5-21(6-11-23)9-16-31-35-30(28-15-14-26(33)18-29(28)34)20-36(31)19-22-7-12-24(13-8-22)32(37)38/h2-18,20H,19H2,1H3,(H,37,38)/b16-9+
InChIKeyKTUUUTXRQMOMED-CXUHLZMHSA-N
XLogP9.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 58231191
methyl 3-[4-[2-[4-(2,4-dichlorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]ethenyl]phenyl]benzoate
CID 67049826
4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 67118006
CID 143094918
CID 143094918
4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 58231139
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 67049558
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-[4-(methanesulfonamido)phenoxy]phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 67049255
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(ethoxycarbonylamino)-3-methoxyphenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 67118367
4-(2,4-dichlorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazole
CID 67049428
4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid
CID 67048938
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 67118392
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 162581142

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 142933599) is 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is CSc1cccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is KTUUUTXRQMOMED-CXUHLZMHSA-N. The full InChI is InChI=1S/C32H24Cl2N2O2S/c1-39-27-4-2-3-25(17-27)23-10-5-21(6-11-23)9-16-31-35-30(28-15-14-26(33)18-29(28)34)20-36(31)19-22-7-12-24(13-8-22)32(37)38/h2-18,20H,19H2,1H3,(H,37,38)/b16-9+.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 571.53 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 142933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).