4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid

C32H28N2O3 — CID 22916453

IUPAC4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C32H28N2O3/c35-32(36)27-18-20-28(21-19-27)37-23-11-10-22-34-30(25-14-6-2-7-15-25)29(24-12-4-1-5-13-24)33-31(34)26-16-8-3-9-17-26/h1-9,12-21H,10-11,22-23H2,(H,35,36)
InChIKeyYBDZOVOQDXTMDI-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.44
Rot. Bonds10

About 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid

4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid (PubChem CID 22916453) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid
PubChem CID22916453
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C32H28N2O3/c35-32(36)27-18-20-28(21-19-27)37-23-11-10-22-34-30(25-14-6-2-7-15-25)29(24-12-4-1-5-13-24)33-31(34)26-16-8-3-9-17-26/h1-9,12-21H,10-11,22-23H2,(H,35,36)
InChIKeyYBDZOVOQDXTMDI-UHFFFAOYSA-N
XLogP7.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.44
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-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid?
The IUPAC name of 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid (CID 22916453) is 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid.
What is the SMILES notation for 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid?
The canonical SMILES for 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid is O=C(O)c1ccc(OCCCCn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid?
The InChIKey is YBDZOVOQDXTMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c35-32(36)27-18-20-28(21-19-27)37-23-11-10-22-34-30(25-14-6-2-7-15-25)29(24-12-4-1-5-13-24)33-31(34)26-16-8-3-9-17-26/h1-9,12-21H,10-11,22-23H2,(H,35,36).
What are the key properties of 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid?
4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid is sourced from PubChem (CID 22916453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).