(4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C33H28N2O4 — CID 108714226

About (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714226) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714226
• Molecular Formula: C33H28N2O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.20
• IUPAC Name: (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(Nc3ccccc3)cc2)c1
• InChI: InChI=1S/C33H28N2O4/c1-21-7-5-8-23(19-21)30-29(31(36)24-12-17-28-22(20-24)9-6-18-39-28)32(37)33(38)35(30)27-15-13-26(14-16-27)34-25-10-3-2-4-11-25/h2-5,7-8,10-17,19-20,30,34,36H,6,9,18H2,1H3/b31-29-
• InChIKey: RGHWGQQCOSILSP-YCNYHXFESA-N
• XLogP: 6.69
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
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-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714226) is (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(Nc3ccccc3)cc2)c1.

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

The InChIKey is RGHWGQQCOSILSP-YCNYHXFESA-N. The full InChI is InChI=1S/C33H28N2O4/c1-21-7-5-8-23(19-21)30-29(31(36)24-12-17-28-22(20-24)9-6-18-39-28)32(37)33(38)35(30)27-15-13-26(14-16-27)34-25-10-3-2-4-11-25/h2-5,7-8,10-17,19-20,30,34,36H,6,9,18H2,1H3/b31-29-.

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

(4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 516.60 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).