ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate

C17H20N2O3 — CID 24880009

IUPACethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cncn1C1CCCCO1
InChIInChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-4-3-7-13(14)15-11-18-12-19(15)16-9-5-6-10-22-16/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3
InChIKeyCYXSWTLQYOTQDG-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.43
Rot. Bonds4

About ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate

ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate (PubChem CID 24880009) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
PubChem CID24880009
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1cncn1C1CCCCO1
InChIInChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-4-3-7-13(14)15-11-18-12-19(15)16-9-5-6-10-22-16/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3
InChIKeyCYXSWTLQYOTQDG-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[2-(1,3-dioxan-2-yl)ethyl]-3-methylphenyl]benzoate
CID 155934705
ethyl 1-(oxan-2-yl)-5-phenylmethoxypyrazole-3-carboxylate
CID 156847124
ethyl 4-[2-(oxan-2-yl)pyrazol-3-yl]benzoate
CID 135072205
ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate
CID 66164081
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
CID 102738938
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate?
The IUPAC name of ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate (CID 24880009) is ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate.
What is the SMILES notation for ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate?
The canonical SMILES for ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate is CCOC(=O)c1ccccc1-c1cncn1C1CCCCO1.
What is the InChIKey of ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate?
The InChIKey is CYXSWTLQYOTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-21-17(20)14-8-4-3-7-13(14)15-11-18-12-19(15)16-9-5-6-10-22-16/h3-4,7-8,11-12,16H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate?
ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate has a molecular weight of 300.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate is sourced from PubChem (CID 24880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).