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

C35H30Cl2N2O2 — CID 58231191

IUPAC4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C35H30Cl2N2O2/c1-35(2,3)28-15-13-26(14-16-28)25-9-4-23(5-10-25)8-19-33-38-32(30-18-17-29(36)20-31(30)37)22-39(33)21-24-6-11-27(12-7-24)34(40)41/h4-20,22H,21H2,1-3H3,(H,40,41)/b19-8+
InChIKeySKWGEKYZSZJCQR-UFWORHAWSA-N
MW581.54 g/mol
LogP9.74
Rot. Bonds7

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

4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231191) has the molecular formula C35H30Cl2N2O2 and a molecular weight of 581.54 g/mol. Its IUPAC name is 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID58231191
Molecular FormulaC35H30Cl2N2O2
Molecular Weight581.54 g/mol
Exact Mass580.17
IUPAC Name4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C35H30Cl2N2O2/c1-35(2,3)28-15-13-26(14-16-28)25-9-4-23(5-10-25)8-19-33-38-32(30-18-17-29(36)20-31(30)37)22-39(33)21-24-6-11-27(12-7-24)34(40)41/h4-20,22H,21H2,1-3H3,(H,40,41)/b19-8+
InChIKeySKWGEKYZSZJCQR-UFWORHAWSA-N
XLogP9.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
2-Benzyl-3-[2-butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-acrylic acid
CID 9978845
(E)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-benzyl-2-butenoic acid
CID 10002389
(E)-3-[2-n-Butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-phenyl-2-propenoic Acid
CID 10475763
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid
CID 15144941
3-Chloro-4-(4-imidazol-1-ylphenyl)benzoic acid
CID 118978658
4-(3-Chloro-5-imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978687
4-(2-Chloro-4-imidazol-1-ylphenyl)benzoic acid
CID 118978781
2-[5-chloro-2-(5-phenyl-1H-imidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 137502168
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid
CID 10070920
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
(Z)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 10431618

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (CID 58231191) is 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is CC(C)(C)c1ccc(-c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is SKWGEKYZSZJCQR-UFWORHAWSA-N. The full InChI is InChI=1S/C35H30Cl2N2O2/c1-35(2,3)28-15-13-26(14-16-28)25-9-4-23(5-10-25)8-19-33-38-32(30-18-17-29(36)20-31(30)37)22-39(33)21-24-6-11-27(12-7-24)34(40)41/h4-20,22H,21H2,1-3H3,(H,40,41)/b19-8+.
What are the key properties of 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 581.54 g/mol, XLogP of 9.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).