(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C31H27NO6 — CID 108659239

About (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659239) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108659239
• Molecular Formula: C31H27NO6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.18
• IUPAC Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(C)o1
• InChI: InChI=1S/C31H27NO6/c1-19-17-22(14-16-24(19)37-18-21-9-5-4-6-10-21)29(33)27-28(26-15-13-20(2)38-26)32(31(35)30(27)34)23-11-7-8-12-25(23)36-3/h4-17,28,33H,18H2,1-3H3/b29-27-
• InChIKey: PEEGTJBMTSEQSW-OHYPFYFLSA-N
• XLogP: 6.11
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	6.11
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 (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659239) is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(C)o1.

What is the InChIKey of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is PEEGTJBMTSEQSW-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H27NO6/c1-19-17-22(14-16-24(19)37-18-21-9-5-4-6-10-21)29(33)27-28(26-15-13-20(2)38-26)32(31(35)30(27)34)23-11-7-8-12-25(23)36-3/h4-17,28,33H,18H2,1-3H3/b29-27-.

What are the key properties of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 509.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).