[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C20H16N2O6 — CID 993853

IUPAC[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1C
InChIInChI=1S/C20H16N2O6/c1-11-7-14(8-12(2)18(11)27-13(3)23)9-17-20(24)28-19(21-17)15-5-4-6-16(10-15)22(25)26/h4-10H,1-3H3
InChIKeyPDZRDRBPIBDORT-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.48
Rot. Bonds4

About [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 993853) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID993853
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1C
InChIInChI=1S/C20H16N2O6/c1-11-7-14(8-12(2)18(11)27-13(3)23)9-17-20(24)28-19(21-17)15-5-4-6-16(10-15)22(25)26/h4-10H,1-3H3
InChIKeyPDZRDRBPIBDORT-UHFFFAOYSA-N
XLogP3.48
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351
[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
[2,6-dimethyl-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4518499
[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19664723
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 993853) is [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1c(C)cc(C=C2N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is PDZRDRBPIBDORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-11-7-14(8-12(2)18(11)27-13(3)23)9-17-20(24)28-19(21-17)15-5-4-6-16(10-15)22(25)26/h4-10H,1-3H3.
What are the key properties of [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 380.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 993853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).