methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate

C14H13BrFNO3 — CID 107953404

IUPACmethyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
SMILESCCCc1nc(-c2ccc(F)c(Br)c2)oc1C(=O)OC
InChIInChI=1S/C14H13BrFNO3/c1-3-4-11-12(14(18)19-2)20-13(17-11)8-5-6-10(16)9(15)7-8/h5-7H,3-4H2,1-2H3
InChIKeyCPKYVZVVQOXDDT-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.98
Rot. Bonds4

About methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate

methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate (PubChem CID 107953404) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
PubChem CID107953404
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Namemethyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
SMILESCCCc1nc(-c2ccc(F)c(Br)c2)oc1C(=O)OC
InChIInChI=1S/C14H13BrFNO3/c1-3-4-11-12(14(18)19-2)20-13(17-11)8-5-6-10(16)9(15)7-8/h5-7H,3-4H2,1-2H3
InChIKeyCPKYVZVVQOXDDT-UHFFFAOYSA-N
XLogP3.98
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(4-chlorophenyl)-4-methyl-1,3-oxazole-5-carboxylate
CID 1484190
5-Methyl-2-phenyl-4-oxazoleacetic acid
CID 2775139
4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid
CID 4176428
2-(4-{2-[2-(4-Bromo-phenyl)-5-methyl-oxazol-4-yl]-ethoxy}-phenoxy)-2-methyl-propionic acid
CID 10983398
Ethyl 2-(4-Bromophenyl)-5-methyloxazole-4-carboxylate
CID 12868787
2-Methyl-2-[6-(5-methyl-2-phenyl-1,3-oxazol-4-yl)hexoxy]propanoic acid
CID 21866827
2-[4-[2-[2-(3-Bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261152
Methyl 4-methyl-2-phenyl-1,3-oxazole-5-carboxylate
CID 3310118
2-(3-Bromophenyl)-4,5-dimethyloxazole-3-oxide
CID 4087775
4-Methyl-2-phenyloxazole-5-carboxamide
CID 72763
Methyl (5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 2775318
2-[4-[[[2-(3-Bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-butylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450440

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate (CID 107953404) is methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate is CCCc1nc(-c2ccc(F)c(Br)c2)oc1C(=O)OC.
What is the InChIKey of methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate?
The InChIKey is CPKYVZVVQOXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-3-4-11-12(14(18)19-2)20-13(17-11)8-5-6-10(16)9(15)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate?
methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate has a molecular weight of 342.16 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluorophenyl)-4-propyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 107953404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).