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

C37H25Cl2F3N2O5S — CID 58231150

IUPAC5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C37H25Cl2F3N2O5S/c1-50(47,48)34-17-11-27(20-31(34)36(45)46)44-21-33(30-16-10-26(38)19-32(30)39)43-35(44)18-22-2-4-23(5-3-22)24-6-12-28(13-7-24)49-29-14-8-25(9-15-29)37(40,41)42/h2-17,19-21H,18H2,1H3,(H,45,46)
InChIKeySEFFGIVCGYHQRW-UHFFFAOYSA-N
MW737.58 g/mol
LogP10.02
Rot. Bonds9

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

5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid (PubChem CID 58231150) has the molecular formula C37H25Cl2F3N2O5S and a molecular weight of 737.58 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
PubChem CID58231150
Molecular FormulaC37H25Cl2F3N2O5S
Molecular Weight737.58 g/mol
Exact Mass736.08
IUPAC Name5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C37H25Cl2F3N2O5S/c1-50(47,48)34-17-11-27(20-31(34)36(45)46)44-21-33(30-16-10-26(38)19-32(30)39)43-35(44)18-22-2-4-23(5-3-22)24-6-12-28(13-7-24)49-29-14-8-25(9-15-29)37(40,41)42/h2-17,19-21H,18H2,1H3,(H,45,46)
InChIKeySEFFGIVCGYHQRW-UHFFFAOYSA-N
XLogP10.02
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid?
The IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid (CID 58231150) is 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid?
The canonical SMILES for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid?
The InChIKey is SEFFGIVCGYHQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25Cl2F3N2O5S/c1-50(47,48)34-17-11-27(20-31(34)36(45)46)44-21-33(30-16-10-26(38)19-32(30)39)43-35(44)18-22-2-4-23(5-3-22)24-6-12-28(13-7-24)49-29-14-8-25(9-15-29)37(40,41)42/h2-17,19-21H,18H2,1H3,(H,45,46).
What are the key properties of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid?
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid has a molecular weight of 737.58 g/mol, XLogP of 10.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 58231150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).