3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate

C25H22N2O5 — CID 16526335

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(29)31-16-4-15-27-23-6-3-2-5-22(23)26-25(27)30/h2-3,5-14H,4,15-16H2,1H3,(H,26,30)
InChIKeyJWEYFJSEGMJTMF-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.17
Rot. Bonds7

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate (PubChem CID 16526335) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
PubChem CID16526335
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-17(28)32-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(29)31-16-4-15-27-23-6-3-2-5-22(23)26-25(27)30/h2-3,5-14H,4,15-16H2,1H3,(H,26,30)
InChIKeyJWEYFJSEGMJTMF-UHFFFAOYSA-N
XLogP4.17
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate (CID 16526335) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2)cc1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is JWEYFJSEGMJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-17(28)32-21-13-11-19(12-14-21)18-7-9-20(10-8-18)24(29)31-16-4-15-27-23-6-3-2-5-22(23)26-25(27)30/h2-3,5-14H,4,15-16H2,1H3,(H,26,30).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 430.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 16526335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).