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

C30H30Cl2N2O4 — CID 108710142

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108710142) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108710142
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C30H30Cl2N2O4/c1-6-33(7-2)21-10-8-19(9-11-21)26-25(27(35)23-15-20(31)16-24(32)29(23)38-5)28(36)30(37)34(26)22-13-17(3)12-18(4)14-22/h8-16,26,35H,6-7H2,1-5H3/b27-25+
• InChIKey: NOTBTRWMTDZNIN-IMVLJIQESA-N
• XLogP: 7.09
• 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	553.49
LogP ≤ 5	7.09
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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione (CID 108710142) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1.

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

The InChIKey is NOTBTRWMTDZNIN-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-6-33(7-2)21-10-8-19(9-11-21)26-25(27(35)23-15-20(31)16-24(32)29(23)38-5)28(36)30(37)34(26)22-13-17(3)12-18(4)14-22/h8-16,26,35H,6-7H2,1-5H3/b27-25+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 553.49 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3,5-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).