(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione

C31H25NO5 — CID 108685713

About (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108685713) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108685713
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(Oc3ccccc3)cc2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C31H25NO5/c33-29(22-13-12-20-7-4-5-8-21(20)19-22)27-28(26-11-6-18-36-26)32(31(35)30(27)34)23-14-16-25(17-15-23)37-24-9-2-1-3-10-24/h1-3,6,9-19,28,33H,4-5,7-8H2/b29-27-
• InChIKey: CQDZESMZPWIUDP-OHYPFYFLSA-N
• XLogP: 6.58
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108685713) is (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Oc3ccccc3)cc2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)CCCC2.

What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CQDZESMZPWIUDP-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H25NO5/c33-29(22-13-12-20-7-4-5-8-21(20)19-22)27-28(26-11-6-18-36-26)32(31(35)30(27)34)23-14-16-25(17-15-23)37-24-9-2-1-3-10-24/h1-3,6,9-19,28,33H,4-5,7-8H2/b29-27-.

What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 491.54 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108685713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).