ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate

C27H26N2O9 — CID 164831246

About ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate

ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 164831246) has the molecular formula C27H26N2O9 and a molecular weight of 522.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 164831246
• Molecular Formula: C27H26N2O9
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.16
• IUPAC Name: ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCOC(=O)C1C2CCC(Oc3ccc(-c4onc(C)c4OCC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21
• InChI: InChI=1S/C27H26N2O9/c1-3-34-27(31)24-20-12-13-21(23(20)24)36-18-8-4-16(5-9-18)26-25(15(2)28-38-26)35-14-22(30)37-19-10-6-17(7-11-19)29(32)33/h4-11,20-21,23-24H,3,12-14H2,1-2H3
• InChIKey: APXACZKQOWHXDN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 140.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate (CID 164831246) is ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CCC(Oc3ccc(-c4onc(C)c4OCC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21.

What is the InChIKey of ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is APXACZKQOWHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O9/c1-3-34-27(31)24-20-12-13-21(23(20)24)36-18-8-4-16(5-9-18)26-25(15(2)28-38-26)35-14-22(30)37-19-10-6-17(7-11-19)29(32)33/h4-11,20-21,23-24H,3,12-14H2,1-2H3.

What are the key properties of ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate?

ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 522.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-methyl-4-[2-(4-nitrophenoxy)-2-oxoethoxy]-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 164831246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).