ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate

C20H23NO4 — CID 11473302

IUPACethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccc(OCCc2ccc(CC)cn2)cc1
InChIInChI=1S/C20H23NO4/c1-3-14-5-8-16(21-13-14)11-12-24-17-9-6-15(7-10-17)18-19(25-18)20(22)23-4-2/h5-10,13,18-19H,3-4,11-12H2,1-2H3
InChIKeyMOGXSALFNYERJL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.27
Rot. Bonds8

About ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate

ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate (PubChem CID 11473302) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
PubChem CID11473302
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccc(OCCc2ccc(CC)cn2)cc1
InChIInChI=1S/C20H23NO4/c1-3-14-5-8-16(21-13-14)11-12-24-17-9-6-15(7-10-17)18-19(25-18)20(22)23-4-2/h5-10,13,18-19H,3-4,11-12H2,1-2H3
InChIKeyMOGXSALFNYERJL-UHFFFAOYSA-N
XLogP3.27
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate (CID 11473302) is ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate is CCOC(=O)C1OC1c1ccc(OCCc2ccc(CC)cn2)cc1.
What is the InChIKey of ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate?
The InChIKey is MOGXSALFNYERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-14-5-8-16(21-13-14)11-12-24-17-9-6-15(7-10-17)18-19(25-18)20(22)23-4-2/h5-10,13,18-19H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate?
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 11473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).