propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

C13H14ClNO3 — CID 57042460

IUPACpropan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)C1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C13H14ClNO3/c1-8(2)17-13(16)12-7-11(15-18-12)9-3-5-10(14)6-4-9/h3-8,12,15H,1-2H3
InChIKeyZQRJZLKZRWBQDO-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.54
Rot. Bonds3

About propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57042460) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57042460
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namepropan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)OC(=O)C1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C13H14ClNO3/c1-8(2)17-13(16)12-7-11(15-18-12)9-3-5-10(14)6-4-9/h3-8,12,15H,1-2H3
InChIKeyZQRJZLKZRWBQDO-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Chloro-4-fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57022113
3-(3-Chloro-2-fluorophenyl)-2,5-dihydroisoxazole-5-carboxylic acid
CID 155895362
2-(Dimethylamino)ethyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 56978020
3-(3,5-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56978868
3-(2-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56993941
Methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57004507
3-(3-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57049497
Methyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 57056971
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetic acid
CID 57101882
3-(2,6-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57121693
2-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57126545
3-(4-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143366

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57042460) is propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is CC(C)OC(=O)C1C=C(c2ccc(Cl)cc2)NO1.
What is the InChIKey of propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is ZQRJZLKZRWBQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(2)17-13(16)12-7-11(15-18-12)9-3-5-10(14)6-4-9/h3-8,12,15H,1-2H3.
What are the key properties of propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57042460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).