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

C27H26N2O4 — CID 141483240

IUPAC4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-27(2,3)20-12-14-21(15-13-20)33-24(30)16-17-29-23-7-5-4-6-22(23)28-25(29)18-8-10-19(11-9-18)26(31)32/h4-15H,16-17H2,1-3H3,(H,31,32)
InChIKeyBWYCYUFGRZXXPX-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.69
Rot. Bonds6

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

4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (PubChem CID 141483240) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
PubChem CID141483240
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H26N2O4/c1-27(2,3)20-12-14-21(15-13-20)33-24(30)16-17-29-23-7-5-4-6-22(23)28-25(29)18-8-10-19(11-9-18)26(31)32/h4-15H,16-17H2,1-3H3,(H,31,32)
InChIKeyBWYCYUFGRZXXPX-UHFFFAOYSA-N
XLogP5.69
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 84572954
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 155561370
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
5-[2-(4-methoxyphenyl)benzimidazol-1-yl]pentanoic acid
CID 57458903
[4-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]phenyl] 2,2-dimethylpropanoate
CID 10133443
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (CID 141483240) is 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is CC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is BWYCYUFGRZXXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(2,3)20-12-14-21(15-13-20)33-24(30)16-17-29-23-7-5-4-6-22(23)28-25(29)18-8-10-19(11-9-18)26(31)32/h4-15H,16-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).