3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one

C22H29NO4 — CID 159638649

IUPAC3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(CCCCCCOc2ccccc2)on1
InChIInChI=1S/C22H29NO4/c24-22(12-11-18-13-15-25-17-18)21-16-20(27-23-21)10-4-1-2-7-14-26-19-8-5-3-6-9-19/h3,5-6,8-9,16,18H,1-2,4,7,10-15,17H2
InChIKeyMQBHOIQDFCWYHM-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.86
Rot. Bonds12

About 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one

3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one (PubChem CID 159638649) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
PubChem CID159638649
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(CCCCCCOc2ccccc2)on1
InChIInChI=1S/C22H29NO4/c24-22(12-11-18-13-15-25-17-18)21-16-20(27-23-21)10-4-1-2-7-14-26-19-8-5-3-6-9-19/h3,5-6,8-9,16,18H,1-2,4,7,10-15,17H2
InChIKeyMQBHOIQDFCWYHM-UHFFFAOYSA-N
XLogP4.86
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-3-yl)-1-[5-(3-phenylpropyl)-1,2-oxazol-3-yl]propan-1-one
CID 147928312
3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 148781589
N-(oxolan-3-ylmethyl)-5-(4-phenoxybutyl)-1,2-oxazole-3-carboxamide
CID 90325844
3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 162007047
1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 161166609
3-(oxolan-3-yl)-1-[5-(phenoxymethyl)-1,3-thiazol-2-yl]propan-1-one
CID 158761380
1-[5-[(5-chlorothiophen-2-yl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157207857
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
CID 159756974
N-[2-(oxolan-3-yl)ethyl]-3-phenoxypropan-1-amine
CID 102671422
N-[2-(oxolan-3-yl)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326031
hexoxybenzene;(NE)-N-[1-(oxolan-3-ylmethylamino)pentan-3-ylidene]hydroxylamine
CID 145008745
1-cyclopropyl-6-phenoxyhexan-1-one
CID 64505245

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one?
The IUPAC name of 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one (CID 159638649) is 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one.
What is the SMILES notation for 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one?
The canonical SMILES for 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one is O=C(CCC1CCOC1)c1cc(CCCCCCOc2ccccc2)on1.
What is the InChIKey of 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one?
The InChIKey is MQBHOIQDFCWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c24-22(12-11-18-13-15-25-17-18)21-16-20(27-23-21)10-4-1-2-7-14-26-19-8-5-3-6-9-19/h3,5-6,8-9,16,18H,1-2,4,7,10-15,17H2.
What are the key properties of 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one?
3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one is sourced from PubChem (CID 159638649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).