(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C28H27ClN2O5 — CID 108583782

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108583782) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108583782
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccc(C)c2)cc1Cl
• InChI: InChI=1S/C28H27ClN2O5/c1-16-7-6-8-17(13-16)25-24(26(32)20-14-21(29)23(36-5)15-22(20)35-4)27(33)28(34)31(25)19-11-9-18(10-12-19)30(2)3/h6-15,25,32H,1-5H3/b26-24+
• InChIKey: YPJAJRINONQVDA-SHHOIMCASA-N
• XLogP: 5.36
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108583782) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccc(C)c2)cc1Cl.

What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is YPJAJRINONQVDA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-16-7-6-8-17(13-16)25-24(26(32)20-14-21(29)23(36-5)15-22(20)35-4)27(33)28(34)31(25)19-11-9-18(10-12-19)30(2)3/h6-15,25,32H,1-5H3/b26-24+.

What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.99 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).