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

C29H29ClN2O5 — CID 108690511

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108690511) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108690511
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C29H29ClN2O5/c1-17-14-22(28(37-5)23(30)15-17)26(33)24-25(19-8-10-20(11-9-19)31(2)3)32(29(35)27(24)34)16-18-6-12-21(36-4)13-7-18/h6-15,25,33H,16H2,1-5H3/b26-24+
• InChIKey: SXNCCEMWJCEZAX-SHHOIMCASA-N
• XLogP: 5.35
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108690511) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is SXNCCEMWJCEZAX-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-17-14-22(28(37-5)23(30)15-17)26(33)24-25(19-8-10-20(11-9-19)31(2)3)32(29(35)27(24)34)16-18-6-12-21(36-4)13-7-18/h6-15,25,33H,16H2,1-5H3/b26-24+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 521.01 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108690511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).