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

C30H31ClN2O5 — CID 108669907

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669907) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108669907
• Molecular Formula: C30H31ClN2O5
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H31ClN2O5/c1-6-32(7-2)20-11-13-21(14-12-20)33-27(19-10-8-9-18(3)15-19)26(29(35)30(33)36)28(34)22-16-23(31)25(38-5)17-24(22)37-4/h8-17,27,34H,6-7H2,1-5H3/b28-26+
• InChIKey: GEEKGNFBJHLJKD-BYCLXTJYSA-N
• XLogP: 6.14
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108669907) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2cccc(C)c2)cc1.

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

The InChIKey is GEEKGNFBJHLJKD-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-6-32(7-2)20-11-13-21(14-12-20)33-27(19-10-8-9-18(3)15-19)26(29(35)30(33)36)28(34)22-16-23(31)25(38-5)17-24(22)37-4/h8-17,27,34H,6-7H2,1-5H3/b28-26+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 535.04 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).