3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide

C34H24Cl2N2O4 — CID 4017285

About 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide

3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide (PubChem CID 4017285) has the molecular formula C34H24Cl2N2O4 and a molecular weight of 595.48 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
• PubChem CID: 4017285
• Molecular Formula: C34H24Cl2N2O4
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.11
• IUPAC Name: 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C34H24Cl2N2O4/c35-24-19-23(20-25(36)21-24)32(39)37(26-13-15-28(16-14-26)42-27-9-2-1-3-10-27)17-6-18-38-33(40)29-11-4-7-22-8-5-12-30(31(22)29)34(38)41/h1-5,7-16,19-21H,6,17-18H2
• InChIKey: VAFCIJWAHHBXJE-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?

The IUPAC name of 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide (CID 4017285) is 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide is O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?

The InChIKey is VAFCIJWAHHBXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl2N2O4/c35-24-19-23(20-25(36)21-24)32(39)37(26-13-15-28(16-14-26)42-27-9-2-1-3-10-27)17-6-18-38-33(40)29-11-4-7-22-8-5-12-30(31(22)29)34(38)41/h1-5,7-16,19-21H,6,17-18H2.

What are the key properties of 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide?

3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide has a molecular weight of 595.48 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 4017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).