[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate

C19H16N2O6 — CID 24585172

IUPAC[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCOc1ccccc1-c1cc(COC(=O)c2c(C)cccc2[N+](=O)[O-])on1
InChIInChI=1S/C19H16N2O6/c1-12-6-5-8-16(21(23)24)18(12)19(22)26-11-13-10-15(20-27-13)14-7-3-4-9-17(14)25-2/h3-10H,11H2,1-2H3
InChIKeyBNPYRHVMHGDDIY-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.92
Rot. Bonds6

About [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate

[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate (PubChem CID 24585172) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
PubChem CID24585172
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate
SMILESCOc1ccccc1-c1cc(COC(=O)c2c(C)cccc2[N+](=O)[O-])on1
InChIInChI=1S/C19H16N2O6/c1-12-6-5-8-16(21(23)24)18(12)19(22)26-11-13-10-15(20-27-13)14-7-3-4-9-17(14)25-2/h3-10H,11H2,1-2H3
InChIKeyBNPYRHVMHGDDIY-UHFFFAOYSA-N
XLogP3.92
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.92
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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347261
[2-(difluoromethoxy)phenyl]methyl 2-methyl-6-nitrobenzoate
CID 18166530
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 16581254
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 4-(trifluoromethyl)quinoline-3-carboxylate
CID 24631173
methyl 1-[2-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]-2-oxoethyl]indole-3-carboxylate
CID 30090937
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate?
The IUPAC name of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate (CID 24585172) is [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate?
The canonical SMILES for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate is COc1ccccc1-c1cc(COC(=O)c2c(C)cccc2[N+](=O)[O-])on1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate?
The InChIKey is BNPYRHVMHGDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12-6-5-8-16(21(23)24)18(12)19(22)26-11-13-10-15(20-27-13)14-7-3-4-9-17(14)25-2/h3-10H,11H2,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate?
[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 24585172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).