4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid

C25H23ClN2O3 — CID 141483211

IUPAC4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
SMILESCc1cc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C25H23ClN2O3/c1-16-14-20(15-17(2)23(16)26)31-13-5-12-28-22-7-4-3-6-21(22)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,29,30)
InChIKeyTUVJLGBXLFMANX-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.14
Rot. Bonds7

About 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid

4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid (PubChem CID 141483211) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
PubChem CID141483211
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
SMILESCc1cc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C25H23ClN2O3/c1-16-14-20(15-17(2)23(16)26)31-13-5-12-28-22-7-4-3-6-21(22)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,29,30)
InChIKeyTUVJLGBXLFMANX-UHFFFAOYSA-N
XLogP6.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.14
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-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid (CID 141483211) is 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid is Cc1cc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is TUVJLGBXLFMANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-16-14-20(15-17(2)23(16)26)31-13-5-12-28-22-7-4-3-6-21(22)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,29,30).
What are the key properties of 4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 434.92 g/mol, XLogP of 6.14, 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-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).