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

C33H25Cl2F3N2O3 — CID 52918805

IUPAC4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H25Cl2F3N2O3/c34-25-10-15-28(29(35)19-25)30-20-40(26-11-6-24(7-12-26)32(41)42)31(39-30)18-21-2-4-22(5-3-21)23-8-13-27(14-9-23)43-17-1-16-33(36,37)38/h2-15,19-20H,1,16-18H2,(H,41,42)
InChIKeyCRPAROCLXRUUMQ-UHFFFAOYSA-N
MW625.47 g/mol
LogP9.52
Rot. Bonds10

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

4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 52918805) has the molecular formula C33H25Cl2F3N2O3 and a molecular weight of 625.47 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
PubChem CID52918805
Molecular FormulaC33H25Cl2F3N2O3
Molecular Weight625.47 g/mol
Exact Mass624.12
IUPAC Name4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H25Cl2F3N2O3/c34-25-10-15-28(29(35)19-25)30-20-40(26-11-6-24(7-12-26)32(41)42)31(39-30)18-21-2-4-22(5-3-21)23-8-13-27(14-9-23)43-17-1-16-33(36,37)38/h2-15,19-20H,1,16-18H2,(H,41,42)
InChIKeyCRPAROCLXRUUMQ-UHFFFAOYSA-N
XLogP9.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.47
LogP ≤ 59.52
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]benzoic acid?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid (CID 52918805) is 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]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]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-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]benzoic acid?
The InChIKey is CRPAROCLXRUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2F3N2O3/c34-25-10-15-28(29(35)19-25)30-20-40(26-11-6-24(7-12-26)32(41)42)31(39-30)18-21-2-4-22(5-3-21)23-8-13-27(14-9-23)43-17-1-16-33(36,37)38/h2-15,19-20H,1,16-18H2,(H,41,42).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid?
4-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 625.47 g/mol, XLogP of 9.52, 10 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]benzoic acid is sourced from PubChem (CID 52918805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).