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

C29H30ClN3O5 — CID 108690962

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690962) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108690962
• Molecular Formula: C29H30ClN3O5
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.19
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C29H30ClN3O5/c1-5-32(6-2)20-11-9-19(10-12-20)26-25(27(34)21-14-22(30)24(38-4)15-23(21)37-3)28(35)29(36)33(26)17-18-8-7-13-31-16-18/h7-16,26,34H,5-6,17H2,1-4H3/b27-25+
• InChIKey: BNNQYIPPUFRJSM-IMVLJIQESA-N
• XLogP: 5.22
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108690962) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)cc3OC)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is BNNQYIPPUFRJSM-IMVLJIQESA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-5-32(6-2)20-11-9-19(10-12-20)26-25(27(34)21-14-22(30)24(38-4)15-23(21)37-3)28(35)29(36)33(26)17-18-8-7-13-31-16-18/h7-16,26,34H,5-6,17H2,1-4H3/b27-25+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 536.03 g/mol, XLogP of 5.22, 9 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]-5-[4-(diethylamino)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).