2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione

C27H24N2O5 — CID 4969251

About 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione

2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 4969251) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
• PubChem CID: 4969251
• Molecular Formula: C27H24N2O5
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=Cc3ccc(C(C)C)c([N+](=O)[O-])c3)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C27H24N2O5/c1-17(2)21-13-10-19(15-25(21)29(32)33)14-24-22-6-4-5-7-23(22)26(30)28(27(24)31)16-18-8-11-20(34-3)12-9-18/h4-15,17H,16H2,1-3H3
• InChIKey: PLFWOUKYDYSBTO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione (CID 4969251) is 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)C(=Cc3ccc(C(C)C)c([N+](=O)[O-])c3)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione?

The InChIKey is PLFWOUKYDYSBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-17(2)21-13-10-19(15-25(21)29(32)33)14-24-22-6-4-5-7-23(22)26(30)28(27(24)31)16-18-8-11-20(34-3)12-9-18/h4-15,17H,16H2,1-3H3.

What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione?

2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 456.50 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 4969251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).