[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C25H21FN2O4 — CID 3343053

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H21FN2O4/c1-15-13-21(16(2)28(15)20-11-9-19(26)10-12-20)22(29)14-31-25(30)23-17(3)32-27-24(23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3
InChIKeyBFEYBHOGOJLLQU-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.24
Rot. Bonds6

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 3343053) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID3343053
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H21FN2O4/c1-15-13-21(16(2)28(15)20-11-9-19(26)10-12-20)22(29)14-31-25(30)23-17(3)32-27-24(23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3
InChIKeyBFEYBHOGOJLLQU-UHFFFAOYSA-N
XLogP5.24
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2443440
[2-[1-[(2-Chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539668
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998213
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2105037
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16339190
[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 24386480
[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550045
(3-Phenyl-1,2-oxazol-5-yl)methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 38349387
[3-(4-Methylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 138465085
[3-(4-Ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 138465133
[3-(2-Fluorophenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 138465230

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 3343053) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is BFEYBHOGOJLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-15-13-21(16(2)28(15)20-11-9-19(26)10-12-20)22(29)14-31-25(30)23-17(3)32-27-24(23)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3343053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).