1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate

C19H14N2O7 — CID 9230720

IUPAC1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2cc(-c3ccccc3)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7/c1-26-18(22)13-7-14(9-16(8-13)21(24)25)19(23)27-11-15-10-17(28-20-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyDWWGBSSHBYUGPF-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.39
Rot. Bonds6

About 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 9230720) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID9230720
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2cc(-c3ccccc3)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O7/c1-26-18(22)13-7-14(9-16(8-13)21(24)25)19(23)27-11-15-10-17(28-20-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyDWWGBSSHBYUGPF-UHFFFAOYSA-N
XLogP3.39
TPSA121.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
CID 24527354
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
(5-phenyl-1,2-oxazol-3-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475167
3-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866509
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 55885221
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-methylbenzoate
CID 16869792
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
CID 8809016

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate (CID 9230720) is 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCc2cc(-c3ccccc3)on2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is DWWGBSSHBYUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-26-18(22)13-7-14(9-16(8-13)21(24)25)19(23)27-11-15-10-17(28-20-15)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 382.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 9230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).