ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate

C16H16BrNO3 — CID 114372042

IUPACethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccc(C)c(Br)c2)nc1C1CC1
InChIInChI=1S/C16H16BrNO3/c1-3-20-16(19)14-13(10-6-7-10)18-15(21-14)11-5-4-9(2)12(17)8-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyNSALZLXBIRSRFF-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.47
Rot. Bonds4

About ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate

ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate (PubChem CID 114372042) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
PubChem CID114372042
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2ccc(C)c(Br)c2)nc1C1CC1
InChIInChI=1S/C16H16BrNO3/c1-3-20-16(19)14-13(10-6-7-10)18-15(21-14)11-5-4-9(2)12(17)8-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyNSALZLXBIRSRFF-UHFFFAOYSA-N
XLogP4.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372053
ethyl 2-(4-bromophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372237
ethyl 2-(2-chloro-4-fluorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372095
ethyl 4-cyclopropyl-2-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-5-carboxylate
CID 114372123
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
ethyl 2-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372317
ethyl 4-cyclopropyl-2-(2-methylbutan-2-yl)-1,3-oxazole-5-carboxylate
CID 114372274
ethyl 2-(3-chloro-4-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371371
ethyl 4-cyclopropyl-2-(2-ethoxyethyl)-1,3-oxazole-5-carboxylate
CID 114372044
ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916076
ethyl 2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 81284241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate (CID 114372042) is ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2ccc(C)c(Br)c2)nc1C1CC1.
What is the InChIKey of ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate?
The InChIKey is NSALZLXBIRSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-3-20-16(19)14-13(10-6-7-10)18-15(21-14)11-5-4-9(2)12(17)8-11/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate?
ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114372042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).