[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate

C31H18N2O8 — CID 89262684

About [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate

[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate (PubChem CID 89262684) has the molecular formula C31H18N2O8 and a molecular weight of 546.49 g/mol. Its IUPAC name is [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
• PubChem CID: 89262684
• Molecular Formula: C31H18N2O8
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.11
• IUPAC Name: [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
• SMILES: O=C(Oc1ccc(N2C(=O)c3cccc4cc(OC(=O)c5ccc([N+](=O)[O-])cc5)cc(c34)C2=O)cc1)C1=CC=CC1
• InChI: InChI=1S/C31H18N2O8/c34-28-25-7-3-6-20-16-24(41-31(37)19-8-10-22(11-9-19)33(38)39)17-26(27(20)25)29(35)32(28)21-12-14-23(15-13-21)40-30(36)18-4-1-2-5-18/h1-4,6-17H,5H2
• InChIKey: SFEPUQWPXLNIML-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?

The IUPAC name of [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate (CID 89262684) is [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate.

What is the SMILES notation for [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?

The canonical SMILES for [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate is O=C(Oc1ccc(N2C(=O)c3cccc4cc(OC(=O)c5ccc([N+](=O)[O-])cc5)cc(c34)C2=O)cc1)C1=CC=CC1.

What is the InChIKey of [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?

The InChIKey is SFEPUQWPXLNIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2O8/c34-28-25-7-3-6-20-16-24(41-31(37)19-8-10-22(11-9-19)33(38)39)17-26(27(20)25)29(35)32(28)21-12-14-23(15-13-21)40-30(36)18-4-1-2-5-18/h1-4,6-17H,5H2.

What are the key properties of [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?

[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate has a molecular weight of 546.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 89262684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).