dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate

C22H22N2O11 — CID 4042514

About dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate

dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate (PubChem CID 4042514) has the molecular formula C22H22N2O11 and a molecular weight of 490.42 g/mol. Its IUPAC name is dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate
• PubChem CID: 4042514
• Molecular Formula: C22H22N2O11
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.12
• IUPAC Name: dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cccc(C(=O)OC)c1Oc1c([N+](=O)[O-])ccc(CC(=O)OC(C)(C)C)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H22N2O11/c1-22(2,3)35-16(25)11-12-9-10-15(23(28)29)19(17(12)24(30)31)34-18-13(20(26)32-4)7-6-8-14(18)21(27)33-5/h6-10H,11H2,1-5H3
• InChIKey: NIAMSJHHNJJSOL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 174.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate (CID 4042514) is dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1Oc1c([N+](=O)[O-])ccc(CC(=O)OC(C)(C)C)c1[N+](=O)[O-].

What is the InChIKey of dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate?

The InChIKey is NIAMSJHHNJJSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O11/c1-22(2,3)35-16(25)11-12-9-10-15(23(28)29)19(17(12)24(30)31)34-18-13(20(26)32-4)7-6-8-14(18)21(27)33-5/h6-10H,11H2,1-5H3.

What are the key properties of dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate?

dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate has a molecular weight of 490.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4042514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).