Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate

C₂₈H₂₈N₂O₉ — CID 163282766

About Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate

Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 163282766) has the molecular formula C₂₈H₂₈N₂O₉ and a molecular weight of 536.54 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
• PubChem CID: 163282766
• Molecular Formula: C₂₈H₂₈N₂O₉
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
• SMILES: CCOC(=O)C1C2CCCC(Oc3ccc(-c4onc(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21
• InChI: InChI=1S/C28H28N2O9/c1-3-35-27(31)25-21-5-4-6-23(24(21)25)37-19-11-7-17(8-12-19)26-22(16(2)29-39-26)15-36-28(32)38-20-13-9-18(10-14-20)30(33)34/h7-14,21,23-25H,3-6,15H2,1-2H3
• InChIKey: QOTZUPJBBFMJRN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 140.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.63
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?

The IUPAC name of Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate (CID 163282766) is ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate.

What is the SMILES notation for Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?

The canonical SMILES for Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1C2CCCC(Oc3ccc(-c4onc(C)c4COC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)C21.

What is the InChIKey of Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?

The InChIKey is QOTZUPJBBFMJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O9/c1-3-35-27(31)25-21-5-4-6-23(24(21)25)37-19-11-7-17(8-12-19)26-22(16(2)29-39-26)15-36-28(32)38-20-13-9-18(10-14-20)30(33)34/h7-14,21,23-25H,3-6,15H2,1-2H3.

What are the key properties of Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate?

Ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 536.54 g/mol, XLogP of 5.63, 9 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-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 163282766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163282766 — identifiers, structure, computed properties (public domain)

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