(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H25ClN2O4 — CID 108591371

About (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591371) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108591371
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccnc1
• InChI: InChI=1S/C27H25ClN2O4/c1-16(2)15-34-20-11-9-18(10-12-20)25(31)23-24(19-6-5-13-29-14-19)30(27(33)26(23)32)22-8-4-7-21(28)17(22)3/h4-14,16,24,31H,15H2,1-3H3/b25-23+
• InChIKey: FOCUYVWTCSDIOO-WJTDDFOZSA-N
• XLogP: 5.70
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.70
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 (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591371) is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)C1c1cccnc1.

What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is FOCUYVWTCSDIOO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-16(2)15-34-20-11-9-18(10-12-20)25(31)23-24(19-6-5-13-29-14-19)30(27(33)26(23)32)22-8-4-7-21(28)17(22)3/h4-14,16,24,31H,15H2,1-3H3/b25-23+.

What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 476.96 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).