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

C30H31ClN2O4 — CID 108710176

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108710176) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108710176
• Molecular Formula: C30H31ClN2O4
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.20
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C30H31ClN2O4/c1-6-32(7-2)21-10-8-20(9-11-21)27-26(28(34)24-17-23(37-5)12-13-25(24)31)29(35)30(36)33(27)22-15-18(3)14-19(4)16-22/h8-17,27,34H,6-7H2,1-5H3/b28-26+
• InChIKey: RNVXUDPJHGAECB-BYCLXTJYSA-N
• XLogP: 6.44
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	6.44
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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione (CID 108710176) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1.

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

The InChIKey is RNVXUDPJHGAECB-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-6-32(7-2)21-10-8-20(9-11-21)27-26(28(34)24-17-23(37-5)12-13-25(24)31)29(35)30(36)33(27)22-15-18(3)14-19(4)16-22/h8-17,27,34H,6-7H2,1-5H3/b28-26+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.04 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).