(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

C31H34N2O5 — CID 108685979

About (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108685979) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108685979
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)cc1C(C)C
• InChI: InChI=1S/C31H34N2O5/c1-19(2)24-18-21(9-15-25(24)37-4)29(34)27-28(26-14-8-20(3)38-26)33(31(36)30(27)35)23-12-10-22(11-13-23)32-16-6-5-7-17-32/h8-15,18-19,28,34H,5-7,16-17H2,1-4H3/b29-27-
• InChIKey: NVMQKCWRZYDBFL-OHYPFYFLSA-N
• XLogP: 6.34
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.34
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-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108685979) is (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCCCC4)cc3)C2c2ccc(C)o2)cc1C(C)C.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is NVMQKCWRZYDBFL-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-19(2)24-18-21(9-15-25(24)37-4)29(34)27-28(26-14-8-20(3)38-26)33(31(36)30(27)35)23-12-10-22(11-13-23)32-16-6-5-7-17-32/h8-15,18-19,28,34H,5-7,16-17H2,1-4H3/b29-27-.

What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).