(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate

C18H14N2O6 — CID 101427964

IUPAC(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate
SMILESCC(=O)C1(OC(=O)c2ccc([N+](=O)[O-])cc2)CON=C1c1ccccc1
InChIInChI=1S/C18H14N2O6/c1-12(21)18(11-25-19-16(18)13-5-3-2-4-6-13)26-17(22)14-7-9-15(10-8-14)20(23)24/h2-10H,11H2,1H3
InChIKeyJOKXLYQCYBUOHN-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.51
Rot. Bonds5

About (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate

(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate (PubChem CID 101427964) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate
PubChem CID101427964
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate
SMILESCC(=O)C1(OC(=O)c2ccc([N+](=O)[O-])cc2)CON=C1c1ccccc1
InChIInChI=1S/C18H14N2O6/c1-12(21)18(11-25-19-16(18)13-5-3-2-4-6-13)26-17(22)14-7-9-15(10-8-14)20(23)24/h2-10H,11H2,1H3
InChIKeyJOKXLYQCYBUOHN-UHFFFAOYSA-N
XLogP2.51
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl) 4-phenylbenzoate
CID 788881
trimethylsilyl 4-nitrobenzoate
CID 12579305
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(6R,7R)-6-acetyl-7-methyl-2-oxo-3-phenyl-5,7-dihydro-4H-1,3-benzoxazol-6-yl] 4-nitrobenzoate
CID 101181542
(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
(5,5-dimethyl-2-selanylidene-1,3,2λ5-dioxaphosphinan-2-yl) 4-nitrobenzoate
CID 102161031

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate?
The IUPAC name of (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate (CID 101427964) is (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate.
What is the SMILES notation for (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate?
The canonical SMILES for (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate is CC(=O)C1(OC(=O)c2ccc([N+](=O)[O-])cc2)CON=C1c1ccccc1.
What is the InChIKey of (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate?
The InChIKey is JOKXLYQCYBUOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-12(21)18(11-25-19-16(18)13-5-3-2-4-6-13)26-17(22)14-7-9-15(10-8-14)20(23)24/h2-10H,11H2,1H3.
What are the key properties of (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate?
(4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-phenyl-5H-1,2-oxazol-4-yl) 4-nitrobenzoate is sourced from PubChem (CID 101427964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).