3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one

C21H27NO4 — CID 148781589

IUPAC3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(COCCCCc2ccccc2)on1
InChIInChI=1S/C21H27NO4/c23-21(10-9-18-11-13-25-15-18)20-14-19(26-22-20)16-24-12-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,15-16H2
InChIKeyOKKFVEIDIMINJI-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.21
Rot. Bonds11

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

3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one (PubChem CID 148781589) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
PubChem CID148781589
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
SMILESO=C(CCC1CCOC1)c1cc(COCCCCc2ccccc2)on1
InChIInChI=1S/C21H27NO4/c23-21(10-9-18-11-13-25-15-18)20-14-19(26-22-20)16-24-12-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,15-16H2
InChIKeyOKKFVEIDIMINJI-UHFFFAOYSA-N
XLogP4.21
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.21
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-(oxan-4-yl)-1-[5-(5-phenylpentoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 162007047
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-[(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-(oxan-3-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326078
N-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 118698708
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
CID 159756974
3-(oxolan-3-yl)-1-[5-(phenoxymethyl)-1,3-thiazol-2-yl]propan-1-one
CID 158761380
N-[2-(oxolan-3-yl)ethyl]-3-phenylpropan-1-amine
CID 102671288

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The IUPAC name of 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one (CID 148781589) is 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one.
What is the SMILES notation for 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The canonical SMILES for 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one is O=C(CCC1CCOC1)c1cc(COCCCCc2ccccc2)on1.
What is the InChIKey of 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
The InChIKey is OKKFVEIDIMINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c23-21(10-9-18-11-13-25-15-18)20-14-19(26-22-20)16-24-12-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,15-16H2.
What are the key properties of 3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one?
3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 4.21, 11 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-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one is sourced from PubChem (CID 148781589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).