ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate

C16H17ClN2O4 — CID 108742858

IUPACethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C(C)C
InChIInChI=1S/C16H17ClN2O4/c1-4-22-16(21)12-13(10-5-7-11(17)8-6-10)19-23-15(12)18-14(20)9(2)3/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyQKZWNCNMXUIJPL-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.77
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate

ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate (PubChem CID 108742858) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
PubChem CID108742858
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Nameethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C(C)C
InChIInChI=1S/C16H17ClN2O4/c1-4-22-16(21)12-13(10-5-7-11(17)8-6-10)19-23-15(12)18-14(20)9(2)3/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyQKZWNCNMXUIJPL-UHFFFAOYSA-N
XLogP3.77
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 5-[[(E)-but-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765205
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229
ethyl 5-[(3-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765237
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777355
ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
CID 108765301
ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108742814
ethyl 3-(4-chlorophenyl)-5-[(3-methylquinoxalin-2-yl)amino]-1,2-oxazole-4-carboxylate
CID 108777358

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate (CID 108742858) is ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)C(C)C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate?
The InChIKey is QKZWNCNMXUIJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-4-22-16(21)12-13(10-5-7-11(17)8-6-10)19-23-15(12)18-14(20)9(2)3/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate?
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108742858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).