5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid

C30H19Cl2F3N2O3 — CID 52918806

IUPAC5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(O)cc3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C30H19Cl2F3N2O3/c31-20-7-11-23(26(32)14-20)27-16-37(21-8-12-25(30(33,34)35)24(15-21)29(39)40)28(36-27)13-17-1-3-18(4-2-17)19-5-9-22(38)10-6-19/h1-12,14-16,38H,13H2,(H,39,40)
InChIKeyCMYNHIKPTZTPRA-UHFFFAOYSA-N
MW583.39 g/mol
LogP8.53
Rot. Bonds6

About 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid

5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 52918806) has the molecular formula C30H19Cl2F3N2O3 and a molecular weight of 583.39 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID52918806
Molecular FormulaC30H19Cl2F3N2O3
Molecular Weight583.39 g/mol
Exact Mass582.07
IUPAC Name5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(O)cc3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C30H19Cl2F3N2O3/c31-20-7-11-23(26(32)14-20)27-16-37(21-8-12-25(30(33,34)35)24(15-21)29(39)40)28(36-27)13-17-1-3-18(4-2-17)19-5-9-22(38)10-6-19/h1-12,14-16,38H,13H2,(H,39,40)
InChIKeyCMYNHIKPTZTPRA-UHFFFAOYSA-N
XLogP8.53
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.39
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 52918806) is 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(O)cc3)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is CMYNHIKPTZTPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl2F3N2O3/c31-20-7-11-23(26(32)14-20)27-16-37(21-8-12-25(30(33,34)35)24(15-21)29(39)40)28(36-27)13-17-1-3-18(4-2-17)19-5-9-22(38)10-6-19/h1-12,14-16,38H,13H2,(H,39,40).
What are the key properties of 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 583.39 g/mol, XLogP of 8.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 52918806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).