[3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate

C32H28N2O12 — CID 3527756

About [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate

[3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate (PubChem CID 3527756) has the molecular formula C32H28N2O12 and a molecular weight of 632.58 g/mol. Its IUPAC name is [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate
• PubChem CID: 3527756
• Molecular Formula: C32H28N2O12
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.16
• IUPAC Name: [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate
• SMILES: CCOC(=O)C(=C(C)OC(=O)c1ccccc1)c1cc(C(C(=O)OCC)=C(C)OC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H28N2O12/c1-5-43-31(37)27(19(3)45-29(35)21-13-9-7-10-14-21)23-17-24(26(34(41)42)18-25(23)33(39)40)28(32(38)44-6-2)20(4)46-30(36)22-15-11-8-12-16-22/h7-18H,5-6H2,1-4H3
• InChIKey: QMMDWKLQOPFQGC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 191.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate?

The IUPAC name of [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate (CID 3527756) is [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate.

What is the SMILES notation for [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate?

The canonical SMILES for [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate is CCOC(=O)C(=C(C)OC(=O)c1ccccc1)c1cc(C(C(=O)OCC)=C(C)OC(=O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate?

The InChIKey is QMMDWKLQOPFQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O12/c1-5-43-31(37)27(19(3)45-29(35)21-13-9-7-10-14-21)23-17-24(26(34(41)42)18-25(23)33(39)40)28(32(38)44-6-2)20(4)46-30(36)22-15-11-8-12-16-22/h7-18H,5-6H2,1-4H3.

What are the key properties of [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate?

[3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate has a molecular weight of 632.58 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(3-benzoyloxy-1-ethoxy-1-oxobut-2-en-2-yl)-2,4-dinitrophenyl]-4-ethoxy-4-oxobut-2-en-2-yl] benzoate is sourced from PubChem (CID 3527756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).