(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C29H28N2O4 — CID 108589480

About (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589480) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589480
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccccn2)cc1
• InChI: InChI=1S/C29H28N2O4/c1-2-3-7-19-10-13-22(14-11-19)31-26(23-9-4-5-16-30-23)25(28(33)29(31)34)27(32)21-12-15-24-20(18-21)8-6-17-35-24/h4-5,9-16,18,26,32H,2-3,6-8,17H2,1H3/b27-25-
• InChIKey: ATTABFRMEFENBE-RFBIWTDZSA-N
• XLogP: 5.38
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589480) is (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCCO4)C2c2ccccn2)cc1.

What is the InChIKey of (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is ATTABFRMEFENBE-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-2-3-7-19-10-13-22(14-11-19)31-26(23-9-4-5-16-30-23)25(28(33)29(31)34)27(32)21-12-15-24-20(18-21)8-6-17-35-24/h4-5,9-16,18,26,32H,2-3,6-8,17H2,1H3/b27-25-.

What are the key properties of (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).