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

C12H12ClNO3 — CID 10800894

IUPACmethyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C12H12ClNO3/c1-16-12(15)7-10-6-11(14-17-10)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyDEWGWAWVLLHOGY-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.40
Rot. Bonds3

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

methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 10800894) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID10800894
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C12H12ClNO3/c1-16-12(15)7-10-6-11(14-17-10)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyDEWGWAWVLLHOGY-UHFFFAOYSA-N
XLogP2.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
CID 93143644
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 42669706
methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
CID 135973046
(5S)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562323
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzohydrazide
CID 4244847
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 42816041
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-2-methoxyacetamide
CID 42815685
3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 14998678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 10800894) is methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is DEWGWAWVLLHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-16-12(15)7-10-6-11(14-17-10)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 253.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 10800894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).