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

C34H27Cl2F3N2O3 — CID 58231185

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H27Cl2F3N2O3/c35-27-12-15-29(30(36)19-27)31-21-41(20-23-4-8-26(9-5-23)33(42)43)32(40-31)18-22-2-6-24(7-3-22)25-10-13-28(14-11-25)44-17-1-16-34(37,38)39/h2-15,19,21H,1,16-18,20H2,(H,42,43)
InChIKeyQAQUDVIMBQXSBD-UHFFFAOYSA-N
MW639.50 g/mol
LogP9.58
Rot. Bonds11

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

4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231185) has the molecular formula C34H27Cl2F3N2O3 and a molecular weight of 639.50 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID58231185
Molecular FormulaC34H27Cl2F3N2O3
Molecular Weight639.50 g/mol
Exact Mass638.14
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H27Cl2F3N2O3/c35-27-12-15-29(30(36)19-27)31-21-41(20-23-4-8-26(9-5-23)33(42)43)32(40-31)18-22-2-6-24(7-3-22)25-10-13-28(14-11-25)44-17-1-16-34(37,38)39/h2-15,19,21H,1,16-18,20H2,(H,42,43)
InChIKeyQAQUDVIMBQXSBD-UHFFFAOYSA-N
XLogP9.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.50
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (CID 58231185) is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is QAQUDVIMBQXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F3N2O3/c35-27-12-15-29(30(36)19-27)31-21-41(20-23-4-8-26(9-5-23)33(42)43)32(40-31)18-22-2-6-24(7-3-22)25-10-13-28(14-11-25)44-17-1-16-34(37,38)39/h2-15,19,21H,1,16-18,20H2,(H,42,43).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 639.50 g/mol, XLogP of 9.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).