3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate

C20H22N2O5 — CID 16516114

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5/c1-3-26-17-10-9-14(13-18(17)25-2)19(23)27-12-6-11-22-16-8-5-4-7-15(16)21-20(22)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,24)
InChIKeyLXEVQFIMSNOOHO-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.98
Rot. Bonds8

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate (PubChem CID 16516114) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
PubChem CID16516114
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1OC
InChIInChI=1S/C20H22N2O5/c1-3-26-17-10-9-14(13-18(17)25-2)19(23)27-12-6-11-22-16-8-5-4-7-15(16)21-20(22)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,24)
InChIKeyLXEVQFIMSNOOHO-UHFFFAOYSA-N
XLogP2.98
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2685787
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3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
CID 9114936
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578286
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-ethoxypyridine-3-carboxylate
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3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
CID 16526335

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate (CID 16516114) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1OC.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate?
The InChIKey is LXEVQFIMSNOOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-26-17-10-9-14(13-18(17)25-2)19(23)27-12-6-11-22-16-8-5-4-7-15(16)21-20(22)24/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,21,24).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate has a molecular weight of 370.41 g/mol, XLogP of 2.98, 8 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-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 16516114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).