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

C29H29ClN2O5 — CID 108707105

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108707105) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108707105
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C29H29ClN2O5/c1-5-37-21-12-6-18(7-13-21)17-32-26(19-8-10-20(11-9-19)31(2)3)25(28(34)29(32)35)27(33)23-16-22(36-4)14-15-24(23)30/h6-16,26,33H,5,17H2,1-4H3/b27-25+
• InChIKey: ZQPSIHSITPXFRL-IMVLJIQESA-N
• XLogP: 5.44
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.44
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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108707105) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is ZQPSIHSITPXFRL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-5-37-21-12-6-18(7-13-21)17-32-26(19-8-10-20(11-9-19)31(2)3)25(28(34)29(32)35)27(33)23-16-22(36-4)14-15-24(23)30/h6-16,26,33H,5,17H2,1-4H3/b27-25+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 521.01 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).