ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate

C16H18ClNO3 — CID 142332307

IUPACethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)cccc2Cl)noc1C(C)C
InChIInChI=1S/C16H18ClNO3/c1-5-20-16(19)13-14(18-21-15(13)9(2)3)12-10(4)7-6-8-11(12)17/h6-9H,5H2,1-4H3
InChIKeyLJBAMMFMHKPHKQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.60
Rot. Bonds4

About ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate

ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 142332307) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID142332307
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)cccc2Cl)noc1C(C)C
InChIInChI=1S/C16H18ClNO3/c1-5-20-16(19)13-14(18-21-15(13)9(2)3)12-10(4)7-6-8-11(12)17/h6-9H,5H2,1-4H3
InChIKeyLJBAMMFMHKPHKQ-UHFFFAOYSA-N
XLogP4.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 142332307) is ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(C)cccc2Cl)noc1C(C)C.
What is the InChIKey of ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is LJBAMMFMHKPHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-5-20-16(19)13-14(18-21-15(13)9(2)3)12-10(4)7-6-8-11(12)17/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 142332307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).