(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione

C28H27ClN2O5 — CID 108685542

About (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685542) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685542
• Molecular Formula: C28H27ClN2O5
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.16
• IUPAC Name: (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCC(C)CC4)cc3)C2c2ccco2)cc1Cl
• InChI: InChI=1S/C28H27ClN2O5/c1-17-11-13-30(14-12-17)19-6-8-20(9-7-19)31-25(23-4-3-15-36-23)24(27(33)28(31)34)26(32)18-5-10-22(35-2)21(29)16-18/h3-10,15-17,25,32H,11-14H2,1-2H3/b26-24-
• InChIKey: CYXLMAHFPQTDGK-LCUIJRPUSA-N
• XLogP: 5.80
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.80
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 (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione (CID 108685542) is (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCC(C)CC4)cc3)C2c2ccco2)cc1Cl.

What is the InChIKey of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is CYXLMAHFPQTDGK-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-17-11-13-30(14-12-17)19-6-8-20(9-7-19)31-25(23-4-3-15-36-23)24(27(33)28(31)34)26(32)18-5-10-22(35-2)21(29)16-18/h3-10,15-17,25,32H,11-14H2,1-2H3/b26-24-.

What are the key properties of (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 506.99 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).