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

C22H39NO3 — CID 142385793

IUPACethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole
SMILESCC.CC.CC.c1ccc(OCCCCOCCCc2ccon2)cc1
InChIInChI=1S/C16H21NO3.3C2H6/c1-2-8-16(9-3-1)19-13-5-4-11-18-12-6-7-15-10-14-20-17-15;3*1-2/h1-3,8-10,14H,4-7,11-13H2;3*1-2H3
InChIKeyIWJHOROCRCVHAB-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.56
Rot. Bonds10

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

ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole (PubChem CID 142385793) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole.

Molecular Properties

Compound Nameethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole
PubChem CID142385793
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nameethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole
SMILESCC.CC.CC.c1ccc(OCCCCOCCCc2ccon2)cc1
InChIInChI=1S/C16H21NO3.3C2H6/c1-2-8-16(9-3-1)19-13-5-4-11-18-12-6-7-15-10-14-20-17-15;3*1-2/h1-3,8-10,14H,4-7,11-13H2;3*1-2H3
InChIKeyIWJHOROCRCVHAB-UHFFFAOYSA-N
XLogP6.56
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.56
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-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole?
The IUPAC name of ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole (CID 142385793) is ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole.
What is the SMILES notation for ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole?
The canonical SMILES for ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole is CC.CC.CC.c1ccc(OCCCCOCCCc2ccon2)cc1.
What is the InChIKey of ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole?
The InChIKey is IWJHOROCRCVHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.3C2H6/c1-2-8-16(9-3-1)19-13-5-4-11-18-12-6-7-15-10-14-20-17-15;3*1-2/h1-3,8-10,14H,4-7,11-13H2;3*1-2H3.
What are the key properties of ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole?
ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole has a molecular weight of 365.56 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(4-phenoxybutoxy)propyl]-1,2-oxazole is sourced from PubChem (CID 142385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).