5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid

C33H23Cl2F3N2O3 — CID 11169540

IUPAC5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C33H23Cl2F3N2O3/c1-2-40-19-30(26-14-10-23(34)17-29(26)35)39-31(40)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)43-25-13-15-28(33(36,37)38)27(18-25)32(41)42/h3-19H,2H2,1H3,(H,41,42)/b16-5+
InChIKeyDRRQZPCPLOOBHT-FZSIALSZSA-N
MW623.46 g/mol
LogP10.22
Rot. Bonds8

About 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid

5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 11169540) has the molecular formula C33H23Cl2F3N2O3 and a molecular weight of 623.46 g/mol. Its IUPAC name is 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
PubChem CID11169540
Molecular FormulaC33H23Cl2F3N2O3
Molecular Weight623.46 g/mol
Exact Mass622.10
IUPAC Name5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C33H23Cl2F3N2O3/c1-2-40-19-30(26-14-10-23(34)17-29(26)35)39-31(40)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)43-25-13-15-28(33(36,37)38)27(18-25)32(41)42/h3-19H,2H2,1H3,(H,41,42)/b16-5+
InChIKeyDRRQZPCPLOOBHT-FZSIALSZSA-N
XLogP10.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.46
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (CID 11169540) is 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(F)(F)F)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
The InChIKey is DRRQZPCPLOOBHT-FZSIALSZSA-N. The full InChI is InChI=1S/C33H23Cl2F3N2O3/c1-2-40-19-30(26-14-10-23(34)17-29(26)35)39-31(40)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)43-25-13-15-28(33(36,37)38)27(18-25)32(41)42/h3-19H,2H2,1H3,(H,41,42)/b16-5+.
What are the key properties of 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid?
5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 623.46 g/mol, XLogP of 10.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 11169540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).