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

C22H22N2O5 — CID 70164860

IUPACethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O5/c1-5-28-21(25)18-19(15-7-6-8-17(13-15)24(26)27)29-20(23-18)14-9-11-16(12-10-14)22(2,3)4/h6-13H,5H2,1-4H3
InChIKeyVXFCODNOKBGYDE-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.39
Rot. Bonds5

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

ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 70164860) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
PubChem CID70164860
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O5/c1-5-28-21(25)18-19(15-7-6-8-17(13-15)24(26)27)29-20(23-18)14-9-11-16(12-10-14)22(2,3)4/h6-13H,5H2,1-4H3
InChIKeyVXFCODNOKBGYDE-UHFFFAOYSA-N
XLogP5.39
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.39
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 2-(4-tert-butylphenyl)-5-[4-(methylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 70164872
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
ethyl 5-(4-aminophenyl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 70167506
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
ethyl 5-(furan-2-yl)-2-phenyl-1,3-oxazole-4-carboxylate
CID 11108817
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate (CID 70164860) is ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is VXFCODNOKBGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-28-21(25)18-19(15-7-6-8-17(13-15)24(26)27)29-20(23-18)14-9-11-16(12-10-14)22(2,3)4/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70164860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).