2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione

C25H24Cl2N2O4 — CID 69366220

About 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione

2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione (PubChem CID 69366220) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione
• PubChem CID: 69366220
• Molecular Formula: C25H24Cl2N2O4
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.11
• IUPAC Name: 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione
• SMILES: CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12
• InChI: InChI=1S/C25H24Cl2N2O4/c1-4-5-10-33-22-17-11-19(26)20(27)12-18(17)25(32)29(14(2)3)21(22)13-28-23(30)15-8-6-7-9-16(15)24(28)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3
• InChIKey: UWHGVSBORXTZLP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione?

The IUPAC name of 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione (CID 69366220) is 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione is CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(C(C)C)c(=O)c2cc(Cl)c(Cl)cc12.

What is the InChIKey of 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione?

The InChIKey is UWHGVSBORXTZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-4-5-10-33-22-17-11-19(26)20(27)12-18(17)25(32)29(14(2)3)21(22)13-28-23(30)15-8-6-7-9-16(15)24(28)31/h6-9,11-12,14H,4-5,10,13H2,1-3H3.

What are the key properties of 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione?

2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 487.38 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butoxy-6,7-dichloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 69366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).