4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid

C27H28N2O3 — CID 141483235

IUPAC4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-13-15-22(16-14-21)32-18-6-17-29-24-8-5-4-7-23(24)28-25(29)19-9-11-20(12-10-19)26(30)31/h4-5,7-16H,6,17-18H2,1-3H3,(H,30,31)
InChIKeyLPYCWSBXMLHHLW-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.17
Rot. Bonds7

About 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid (PubChem CID 141483235) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
PubChem CID141483235
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-13-15-22(16-14-21)32-18-6-17-29-24-8-5-4-7-23(24)28-25(29)19-9-11-20(12-10-19)26(30)31/h4-5,7-16H,6,17-18H2,1-3H3,(H,30,31)
InChIKeyLPYCWSBXMLHHLW-UHFFFAOYSA-N
XLogP6.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.17
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-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid (CID 141483235) is 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid is CC(C)(C)c1ccc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is LPYCWSBXMLHHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)21-13-15-22(16-14-21)32-18-6-17-29-24-8-5-4-7-23(24)28-25(29)19-9-11-20(12-10-19)26(30)31/h4-5,7-16H,6,17-18H2,1-3H3,(H,30,31).
What are the key properties of 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).