methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C13H15NO4 — CID 10538568

IUPACmethyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C13H15NO4/c1-16-10-5-3-9(4-6-10)12-7-11(18-14-12)8-13(15)17-2/h3-6,11H,7-8H2,1-2H3
InChIKeyGAVWDQIPZVIKEQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 10538568) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID10538568
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C13H15NO4/c1-16-10-5-3-9(4-6-10)12-7-11(18-14-12)8-13(15)17-2/h3-6,11H,7-8H2,1-2H3
InChIKeyGAVWDQIPZVIKEQ-UHFFFAOYSA-N
XLogP1.75
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazoleacetic acid methyl ester
CID 4633677
3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester
CID 5288525
3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2978440
Neopentyl 2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate
CID 135845047
(R)-tert-butyl 2-(3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate
CID 136102116
(4Z)-4-[(4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679283
4-(4-Methoxy-benzylidene)-3-methyl-4H-isoxazol-5-one
CID 5337756
1,2-bis(4-methoxyphenyl)ethanone O-acetyloxime
CID 5410067
(4Z)-4-[4-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46216831
(2Z)-2-(N-hydroxyimino)-3-(3-methoxyphenyl)propanoic acid
CID 127047495
Neopentyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate
CID 135845046
Cyclohexylmethyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)acetate
CID 135973099

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 10538568) is methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)CC1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is GAVWDQIPZVIKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-16-10-5-3-9(4-6-10)12-7-11(18-14-12)8-13(15)17-2/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 249.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 10538568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).