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

C30H31ClN2O6 — CID 108705421

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108705421) has the molecular formula C30H31ClN2O6 and a molecular weight of 551.04 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108705421
• Molecular Formula: C30H31ClN2O6
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.19
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C30H31ClN2O6/c1-6-14-39-21-9-7-8-20(15-21)33-27(18-10-12-19(13-11-18)32(2)3)26(29(35)30(33)36)28(34)22-16-25(38-5)23(31)17-24(22)37-4/h7-13,15-17,27,34H,6,14H2,1-5H3/b28-26+
• InChIKey: VBHIRTUWOPGCOO-BYCLXTJYSA-N
• XLogP: 5.84
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	5.84
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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108705421) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)c(Cl)cc3OC)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is VBHIRTUWOPGCOO-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31ClN2O6/c1-6-14-39-21-9-7-8-20(15-21)33-27(18-10-12-19(13-11-18)32(2)3)26(29(35)30(33)36)28(34)22-16-25(38-5)23(31)17-24(22)37-4/h7-13,15-17,27,34H,6,14H2,1-5H3/b28-26+.

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 551.04 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).