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

C16H18ClNO3 — CID 114371604

IUPACethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Cl)ccc2C)nc1C(C)C
InChIInChI=1S/C16H18ClNO3/c1-5-20-16(19)14-13(9(2)3)18-15(21-14)12-8-11(17)7-6-10(12)4/h6-9H,5H2,1-4H3
InChIKeyMDKRNXJUAZFMCZ-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.60
Rot. Bonds4

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

ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate (PubChem CID 114371604) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
PubChem CID114371604
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cc(Cl)ccc2C)nc1C(C)C
InChIInChI=1S/C16H18ClNO3/c1-5-20-16(19)14-13(9(2)3)18-15(21-14)12-8-11(17)7-6-10(12)4/h6-9H,5H2,1-4H3
InChIKeyMDKRNXJUAZFMCZ-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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Related Compounds

ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
ethyl 2-(2-bromo-4-chlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 107995262
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
ethyl 2-(2-methylsulfanylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371522
ethyl 2-(2,3-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199087
ethyl 2-tert-butyl-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371351
ethyl 5-(5-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 82891107
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 86607970
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373711
ethyl 2-(3-bromo-2-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate (CID 114371604) is ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cc(Cl)ccc2C)nc1C(C)C.
What is the InChIKey of ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
The InChIKey is MDKRNXJUAZFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-5-20-16(19)14-13(9(2)3)18-15(21-14)12-8-11(17)7-6-10(12)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate?
ethyl 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-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 2-(5-chloro-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114371604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).