(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H31ClN2O6 — CID 108712790

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712790) has the molecular formula C30H31ClN2O6 and a molecular weight of 551.04 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108712790
• Molecular Formula: C30H31ClN2O6
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.19
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OCc3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C30H31ClN2O6/c1-32(2)13-14-33-27(20-11-8-12-21(15-20)39-18-19-9-6-5-7-10-19)26(29(35)30(33)36)28(34)22-16-23(31)25(38-4)17-24(22)37-3/h5-12,15-17,27,34H,13-14,18H2,1-4H3/b28-26+
• InChIKey: NEASHAFQUDEJOK-BYCLXTJYSA-N
• XLogP: 4.92
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108712790) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OCc3ccccc3)c2)cc1Cl.

What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NEASHAFQUDEJOK-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31ClN2O6/c1-32(2)13-14-33-27(20-11-8-12-21(15-20)39-18-19-9-6-5-7-10-19)26(29(35)30(33)36)28(34)22-16-23(31)25(38-4)17-24(22)37-3/h5-12,15-17,27,34H,13-14,18H2,1-4H3/b28-26+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 551.04 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).