dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate

C19H16BrNO5 — CID 56964186

IUPACdimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(Br)c2)N(c2ccccc2)O1
InChIInChI=1S/C19H16BrNO5/c1-24-18(22)15-16(12-7-6-8-13(20)11-12)21(14-9-4-3-5-10-14)26-17(15)19(23)25-2/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyPTUDAXCLFCICTA-INIZCTEOSA-N
MW418.24 g/mol
LogP3.54
Rot. Bonds4

About dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate

dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate (PubChem CID 56964186) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
PubChem CID56964186
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Namedimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2cccc(Br)c2)N(c2ccccc2)O1
InChIInChI=1S/C19H16BrNO5/c1-24-18(22)15-16(12-7-6-8-13(20)11-12)21(14-9-4-3-5-10-14)26-17(15)19(23)25-2/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyPTUDAXCLFCICTA-INIZCTEOSA-N
XLogP3.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
dimethyl 5,6-diphenyl-5,10b-dihydro-[1,2]oxazolo[2,3-c]quinazoline-1,2-dicarboxylate
CID 11647908
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357
dimethyl (2R,3R)-3-(3-bromophenyl)-1,2-diphenyl-3H-pyrrole-2,5-dicarboxylate
CID 102287969
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
methyl (4R)-4-(3-bromophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyran-5-carboxylate
CID 102336754
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
methyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3282786
trimethyl (2R,5S)-5-(3-methoxyphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135069863

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate (CID 56964186) is dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2cccc(Br)c2)N(c2ccccc2)O1.
What is the InChIKey of dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is PTUDAXCLFCICTA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-24-18(22)15-16(12-7-6-8-13(20)11-12)21(14-9-4-3-5-10-14)26-17(15)19(23)25-2/h3-11,16H,1-2H3/t16-/m0/s1.
What are the key properties of dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate?
dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 418.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 56964186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).