(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H33ClN2O5 — CID 6118320

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118320) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6118320
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C31H33ClN2O5/c1-4-33(5-2)17-18-34-28(27(30(36)31(34)37)29(35)22-11-14-24(32)15-12-22)23-13-16-25(26(19-23)38-3)39-20-21-9-7-6-8-10-21/h6-16,19,28,35H,4-5,17-18,20H2,1-3H3/b29-27+
• InChIKey: YJOSJMFHWBNWEP-ORIPQNMZSA-N
• XLogP: 5.69
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6118320) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(OCc2ccccc2)c(OC)c1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YJOSJMFHWBNWEP-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-4-33(5-2)17-18-34-28(27(30(36)31(34)37)29(35)22-11-14-24(32)15-12-22)23-13-16-25(26(19-23)38-3)39-20-21-9-7-6-8-10-21/h6-16,19,28,35H,4-5,17-18,20H2,1-3H3/b29-27+.

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 549.07 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).