(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione

C31H33ClN2O4 — CID 108711077

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108711077) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711077
• Molecular Formula: C31H33ClN2O4
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.21
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C31H33ClN2O4/c1-7-33(8-2)22-12-10-21(11-13-22)27-26(28(35)23-16-19(4)17-24(32)30(23)38-6)29(36)31(37)34(27)25-14-9-18(3)15-20(25)5/h9-17,27,35H,7-8H2,1-6H3/b28-26+
• InChIKey: HOVJHPDEWCHFKJ-BYCLXTJYSA-N
• XLogP: 6.75
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	6.75
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)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (CID 108711077) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.

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

The InChIKey is HOVJHPDEWCHFKJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-7-33(8-2)22-12-10-21(11-13-22)27-26(28(35)23-16-19(4)17-24(32)30(23)38-6)29(36)31(37)34(27)25-14-9-18(3)15-20(25)5/h9-17,27,35H,7-8H2,1-6H3/b28-26+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 533.07 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).