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

C31H23Cl2FN2O2 — CID 143094792

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1
InChIInChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38)
InChIKeyXHPJBARYRPANOJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP8.33
Rot. Bonds8

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

4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 143094792) has the molecular formula C31H23Cl2FN2O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID143094792
Molecular FormulaC31H23Cl2FN2O2
Molecular Weight545.44 g/mol
Exact Mass544.11
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1
InChIInChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38)
InChIKeyXHPJBARYRPANOJ-UHFFFAOYSA-N
XLogP8.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (CID 143094792) is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XHPJBARYRPANOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 545.44 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 143094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).