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

C32H23Cl2F3N2O3 — CID 11215643

IUPAC4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H23Cl2F3N2O3/c1-2-39-18-29(26-13-9-22(33)16-28(26)34)38-30(39)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)42-24-12-14-25(31(40)41)27(17-24)32(35,36)37/h3-14,16-18H,2,15H2,1H3,(H,40,41)
InChIKeyAYUPLIAGKSMVNQ-UHFFFAOYSA-N
MW611.45 g/mol
LogP9.64
Rot. Bonds8

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

4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 11215643) has the molecular formula C32H23Cl2F3N2O3 and a molecular weight of 611.45 g/mol. Its IUPAC name is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
PubChem CID11215643
Molecular FormulaC32H23Cl2F3N2O3
Molecular Weight611.45 g/mol
Exact Mass610.10
IUPAC Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H23Cl2F3N2O3/c1-2-39-18-29(26-13-9-22(33)16-28(26)34)38-30(39)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)42-24-12-14-25(31(40)41)27(17-24)32(35,36)37/h3-14,16-18H,2,15H2,1H3,(H,40,41)
InChIKeyAYUPLIAGKSMVNQ-UHFFFAOYSA-N
XLogP9.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (CID 11215643) is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The InChIKey is AYUPLIAGKSMVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2F3N2O3/c1-2-39-18-29(26-13-9-22(33)16-28(26)34)38-30(39)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)42-24-12-14-25(31(40)41)27(17-24)32(35,36)37/h3-14,16-18H,2,15H2,1H3,(H,40,41).
What are the key properties of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 611.45 g/mol, XLogP of 9.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 11215643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).