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

C33H25Cl2FN2O3 — CID 67048938

IUPAC4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C33H25Cl2FN2O3/c1-2-38-19-30(27-14-13-26(34)18-28(27)35)37-32(38)16-7-21-3-8-23(9-4-21)25-12-15-31(29(36)17-25)41-20-22-5-10-24(11-6-22)33(39)40/h3-19H,2,20H2,1H3,(H,39,40)
InChIKeySQVTVNLWBFYWGX-UHFFFAOYSA-N
MW587.48 g/mol
LogP9.13
Rot. Bonds9

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

4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid (PubChem CID 67048938) has the molecular formula C33H25Cl2FN2O3 and a molecular weight of 587.48 g/mol. Its IUPAC name is 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid
PubChem CID67048938
Molecular FormulaC33H25Cl2FN2O3
Molecular Weight587.48 g/mol
Exact Mass586.12
IUPAC Name4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)c(F)c2)cc1
InChIInChI=1S/C33H25Cl2FN2O3/c1-2-38-19-30(27-14-13-26(34)18-28(27)35)37-32(38)16-7-21-3-8-23(9-4-21)25-12-15-31(29(36)17-25)41-20-22-5-10-24(11-6-22)33(39)40/h3-19H,2,20H2,1H3,(H,39,40)
InChIKeySQVTVNLWBFYWGX-UHFFFAOYSA-N
XLogP9.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.48
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid (CID 67048938) is 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1C=Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)c(F)c2)cc1.
What is the InChIKey of 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid?
The InChIKey is SQVTVNLWBFYWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2FN2O3/c1-2-38-19-30(27-14-13-26(34)18-28(27)35)37-32(38)16-7-21-3-8-23(9-4-21)25-12-15-31(29(36)17-25)41-20-22-5-10-24(11-6-22)33(39)40/h3-19H,2,20H2,1H3,(H,39,40).
What are the key properties of 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid?
4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid has a molecular weight of 587.48 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]-2-fluorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 67048938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).