3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one

C23H31NO4 — CID 162007047

IUPAC3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOCC1)c1cc(COCCCCCc2ccccc2)on1
InChIInChI=1S/C23H31NO4/c25-23(11-10-20-12-15-26-16-13-20)22-17-21(28-24-22)18-27-14-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,17,20H,2,5-6,9-16,18H2
InChIKeyYSYWLECJYGRGCH-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.99
Rot. Bonds12

About 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one

3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one (PubChem CID 162007047) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
PubChem CID162007047
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOCC1)c1cc(COCCCCCc2ccccc2)on1
InChIInChI=1S/C23H31NO4/c25-23(11-10-20-12-15-26-16-13-20)22-17-21(28-24-22)18-27-14-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,17,20H,2,5-6,9-16,18H2
InChIKeyYSYWLECJYGRGCH-UHFFFAOYSA-N
XLogP4.99
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.99
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-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 148781589
3-(oxolan-3-yl)-1-[5-(3-phenylpropyl)-1,2-oxazol-3-yl]propan-1-one
CID 147928312
3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
CID 159638649
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
CID 159756974
1-[5-[(5-chlorothiophen-2-yl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157207857
N-[2-(oxolan-3-yl)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326031
1-[5-(naphthalen-2-ylmethylsulfanylmethyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 161166609
N-(oxolan-3-ylmethyl)-5-(4-phenoxybutyl)-1,2-oxazole-3-carboxamide
CID 90325844
N-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 118698708
N-(oxan-3-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326078
4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one
CID 149130193
N-[[5-(3-phenylpropoxymethyl)-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62484369

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The IUPAC name of 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one (CID 162007047) is 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one.
What is the SMILES notation for 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The canonical SMILES for 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one is O=C(CCC1CCOCC1)c1cc(COCCCCCc2ccccc2)on1.
What is the InChIKey of 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The InChIKey is YSYWLECJYGRGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c25-23(11-10-20-12-15-26-16-13-20)22-17-21(28-24-22)18-27-14-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,17,20H,2,5-6,9-16,18H2.
What are the key properties of 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one has a molecular weight of 385.50 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one is sourced from PubChem (CID 162007047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).