ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate

C18H24F2O5 — CID 18406131

IUPACethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCOc2ccc(OC(F)F)cc2)CO1
InChIInChI=1S/C18H24F2O5/c1-2-22-16(21)18(13-24-18)11-5-3-4-6-12-23-14-7-9-15(10-8-14)25-17(19)20/h7-10,17H,2-6,11-13H2,1H3
InChIKeyOEPIRSNRJYCTDD-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.95
Rot. Bonds12

About ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate

ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate (PubChem CID 18406131) has the molecular formula C18H24F2O5 and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate
PubChem CID18406131
Molecular FormulaC18H24F2O5
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Nameethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCOc2ccc(OC(F)F)cc2)CO1
InChIInChI=1S/C18H24F2O5/c1-2-22-16(21)18(13-24-18)11-5-3-4-6-12-23-14-7-9-15(10-8-14)25-17(19)20/h7-10,17H,2-6,11-13H2,1H3
InChIKeyOEPIRSNRJYCTDD-UHFFFAOYSA-N
XLogP3.95
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate (CID 18406131) is ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate is CCOC(=O)C1(CCCCCCOc2ccc(OC(F)F)cc2)CO1.
What is the InChIKey of ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate?
The InChIKey is OEPIRSNRJYCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O5/c1-2-22-16(21)18(13-24-18)11-5-3-4-6-12-23-14-7-9-15(10-8-14)25-17(19)20/h7-10,17H,2-6,11-13H2,1H3.
What are the key properties of ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate?
ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4-(difluoromethoxy)phenoxy]hexyl]oxirane-2-carboxylate is sourced from PubChem (CID 18406131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).