ethyl 3-(3-imidazol-1-ylpropoxy)benzoate

C15H18N2O3 — CID 139771562

IUPACethyl 3-(3-imidazol-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1cccc(OCCCn2ccnc2)c1
InChIInChI=1S/C15H18N2O3/c1-2-19-15(18)13-5-3-6-14(11-13)20-10-4-8-17-9-7-16-12-17/h3,5-7,9,11-12H,2,4,8,10H2,1H3
InChIKeyCJAOCRREGXEPAR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.53
Rot. Bonds7

About ethyl 3-(3-imidazol-1-ylpropoxy)benzoate

ethyl 3-(3-imidazol-1-ylpropoxy)benzoate (PubChem CID 139771562) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-(3-imidazol-1-ylpropoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-imidazol-1-ylpropoxy)benzoate
PubChem CID139771562
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 3-(3-imidazol-1-ylpropoxy)benzoate
SMILESCCOC(=O)c1cccc(OCCCn2ccnc2)c1
InChIInChI=1S/C15H18N2O3/c1-2-19-15(18)13-5-3-6-14(11-13)20-10-4-8-17-9-7-16-12-17/h3,5-7,9,11-12H,2,4,8,10H2,1H3
InChIKeyCJAOCRREGXEPAR-UHFFFAOYSA-N
XLogP2.53
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
3-(3-imidazol-1-ylpropoxy)phenol
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CID 100665007
3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
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N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
CID 14327319
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-imidazol-1-ylpropoxy)benzoate?
The IUPAC name of ethyl 3-(3-imidazol-1-ylpropoxy)benzoate (CID 139771562) is ethyl 3-(3-imidazol-1-ylpropoxy)benzoate.
What is the SMILES notation for ethyl 3-(3-imidazol-1-ylpropoxy)benzoate?
The canonical SMILES for ethyl 3-(3-imidazol-1-ylpropoxy)benzoate is CCOC(=O)c1cccc(OCCCn2ccnc2)c1.
What is the InChIKey of ethyl 3-(3-imidazol-1-ylpropoxy)benzoate?
The InChIKey is CJAOCRREGXEPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-19-15(18)13-5-3-6-14(11-13)20-10-4-8-17-9-7-16-12-17/h3,5-7,9,11-12H,2,4,8,10H2,1H3.
What are the key properties of ethyl 3-(3-imidazol-1-ylpropoxy)benzoate?
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate has a molecular weight of 274.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-imidazol-1-ylpropoxy)benzoate is sourced from PubChem (CID 139771562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).