4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one

C16H19NO5 — CID 149130193

IUPAC4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one
SMILESCOC(O)CCC(=O)c1cc(COCc2ccccc2)on1
InChIInChI=1S/C16H19NO5/c1-20-16(19)8-7-15(18)14-9-13(22-17-14)11-21-10-12-5-3-2-4-6-12/h2-6,9,16,19H,7-8,10-11H2,1H3
InChIKeyRCIILBFWYUFUCY-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.32
Rot. Bonds9

About 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one

4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one (PubChem CID 149130193) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one
PubChem CID149130193
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one
SMILESCOC(O)CCC(=O)c1cc(COCc2ccccc2)on1
InChIInChI=1S/C16H19NO5/c1-20-16(19)8-7-15(18)14-9-13(22-17-14)11-21-10-12-5-3-2-4-6-12/h2-6,9,16,19H,7-8,10-11H2,1H3
InChIKeyRCIILBFWYUFUCY-UHFFFAOYSA-N
XLogP2.32
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(4-phenylphenyl)methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 118536656
3-bromo-5-(phenylmethoxymethyl)-1,2-oxazole
CID 102492503
acetic acid;phenylmethoxymethylbenzene
CID 175214238
N-(oxan-3-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326078
N-[2-(oxolan-3-yl)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326031
5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 90325815
N-(oxolan-2-ylmethyl)-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 90326032
3-(oxolan-3-yl)-1-[5-(4-phenylbutoxymethyl)-1,2-oxazol-3-yl]propan-1-one
CID 148781589
5-[(2-chlorophenyl)methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 61397623
3-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]-5-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxymethyl]-1,2-oxazole
CID 10527502
5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397458
N-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]-5-(phenylmethoxymethyl)-1,2-oxazole-3-carboxamide
CID 118698708

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one (CID 149130193) is 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one is COC(O)CCC(=O)c1cc(COCc2ccccc2)on1.
What is the InChIKey of 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is RCIILBFWYUFUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-16(19)8-7-15(18)14-9-13(22-17-14)11-21-10-12-5-3-2-4-6-12/h2-6,9,16,19H,7-8,10-11H2,1H3.
What are the key properties of 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one?
4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 305.33 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methoxy-1-[5-(phenylmethoxymethyl)-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 149130193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).