ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole

C19H31NO3 — CID 142367379

IUPACethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
SMILESCC.CC.c1ccc(OCCCCOCCc2ccon2)cc1
InChIInChI=1S/C15H19NO3.2C2H6/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14;2*1-2/h1-3,6-7,9,13H,4-5,8,10-12H2;2*1-2H3
InChIKeySIOBZWMGMUBGHH-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.15
Rot. Bonds9

About ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole

ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole (PubChem CID 142367379) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole.

Molecular Properties

Compound Nameethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
PubChem CID142367379
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole
SMILESCC.CC.c1ccc(OCCCCOCCc2ccon2)cc1
InChIInChI=1S/C15H19NO3.2C2H6/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14;2*1-2/h1-3,6-7,9,13H,4-5,8,10-12H2;2*1-2H3
InChIKeySIOBZWMGMUBGHH-UHFFFAOYSA-N
XLogP5.15
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The IUPAC name of ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole (CID 142367379) is ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole.
What is the SMILES notation for ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The canonical SMILES for ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole is CC.CC.c1ccc(OCCCCOCCc2ccon2)cc1.
What is the InChIKey of ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
The InChIKey is SIOBZWMGMUBGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.2C2H6/c1-2-6-15(7-3-1)18-11-5-4-10-17-12-8-14-9-13-19-16-14;2*1-2/h1-3,6-7,9,13H,4-5,8,10-12H2;2*1-2H3.
What are the key properties of ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole?
ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole has a molecular weight of 321.46 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-(4-phenoxybutoxy)ethyl]-1,2-oxazole is sourced from PubChem (CID 142367379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).