1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone

C13H13NO4 — CID 82130829

IUPAC1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
SMILESCOc1ccc(-c2cc(C(C)=O)no2)cc1OC
InChIInChI=1S/C13H13NO4/c1-8(15)10-7-12(18-14-10)9-4-5-11(16-2)13(6-9)17-3/h4-7H,1-3H3
InChIKeyXBDNJCBZFLHWPZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.56
Rot. Bonds4

About 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone

1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone (PubChem CID 82130829) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
PubChem CID82130829
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
SMILESCOc1ccc(-c2cc(C(C)=O)no2)cc1OC
InChIInChI=1S/C13H13NO4/c1-8(15)10-7-12(18-14-10)9-4-5-11(16-2)13(6-9)17-3/h4-7H,1-3H3
InChIKeyXBDNJCBZFLHWPZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-methoxy-5-methylphenyl)-1,2-oxazol-3-yl]ethanone
CID 82128630
1-[5-(5-fluoro-2-methoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82129338
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3238946
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 5308138
5-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117489524
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 15998425
5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117463208
ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 17252932
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51660353
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone (CID 82130829) is 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone is COc1ccc(-c2cc(C(C)=O)no2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone?
The InChIKey is XBDNJCBZFLHWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)10-7-12(18-14-10)9-4-5-11(16-2)13(6-9)17-3/h4-7H,1-3H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone has a molecular weight of 247.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 82130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).