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

C19H16N2O5 — CID 102360140

IUPACethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(C)cc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-3-25-19(22)18-16(13-8-10-15(11-9-13)21(23)24)17(20-26-18)14-6-4-12(2)5-7-14/h4-11H,3H2,1-2H3
InChIKeyHFUAVUQEZYTGRX-UHFFFAOYSA-N
MW352.35 g/mol
LogP4.40
Rot. Bonds5

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

ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate (PubChem CID 102360140) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
PubChem CID102360140
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Nameethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(-c2ccc(C)cc2)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-3-25-19(22)18-16(13-8-10-15(11-9-13)21(23)24)17(20-26-18)14-6-4-12(2)5-7-14/h4-11H,3H2,1-2H3
InChIKeyHFUAVUQEZYTGRX-UHFFFAOYSA-N
XLogP4.40
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 4-(4-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 44542997
ethyl 3-(4-methylsulfonylphenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 57496378
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
4-(4-fluorophenyl)-5-methyl-3-(4-nitrophenyl)-1,2-oxazole
CID 155538929
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate (CID 102360140) is ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(-c2ccc(C)cc2)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is HFUAVUQEZYTGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-25-19(22)18-16(13-8-10-15(11-9-13)21(23)24)17(20-26-18)14-6-4-12(2)5-7-14/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 102360140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).