2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid

C38H32N2O5 — CID 174813442

IUPAC2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)n(Cc3ccc(-c4ccccc4)c(C(=O)O)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H32N2O5/c1-43-30-16-10-27(11-17-30)35-36(28-12-18-31(44-2)19-13-28)40(37(39-35)29-14-20-32(45-3)21-15-29)24-25-9-22-33(34(23-25)38(41)42)26-7-5-4-6-8-26/h4-23H,24H2,1-3H3,(H,41,42)
InChIKeyIRDXJMIPYATPPG-UHFFFAOYSA-N
MW596.68 g/mol
LogP8.32
Rot. Bonds10

About 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid

2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 174813442) has the molecular formula C38H32N2O5 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID174813442
Molecular FormulaC38H32N2O5
Molecular Weight596.68 g/mol
Exact Mass596.23
IUPAC Name2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)n(Cc3ccc(-c4ccccc4)c(C(=O)O)c3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H32N2O5/c1-43-30-16-10-27(11-17-30)35-36(28-12-18-31(44-2)19-13-28)40(37(39-35)29-14-20-32(45-3)21-15-29)24-25-9-22-33(34(23-25)38(41)42)26-7-5-4-6-8-26/h4-23H,24H2,1-3H3,(H,41,42)
InChIKeyIRDXJMIPYATPPG-UHFFFAOYSA-N
XLogP8.32
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid (CID 174813442) is 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid is COc1ccc(-c2nc(-c3ccc(OC)cc3)n(Cc3ccc(-c4ccccc4)c(C(=O)O)c3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is IRDXJMIPYATPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O5/c1-43-30-16-10-27(11-17-30)35-36(28-12-18-31(44-2)19-13-28)40(37(39-35)29-14-20-32(45-3)21-15-29)24-25-9-22-33(34(23-25)38(41)42)26-7-5-4-6-8-26/h4-23H,24H2,1-3H3,(H,41,42).
What are the key properties of 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 596.68 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 174813442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).