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

C27H27NO6 — CID 108657209

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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108657209) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108657209
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccco2)c1
• InChI: InChI=1S/C27H27NO6/c1-16(2)20-14-18(10-11-21(20)33-4)25(29)23-24(22-9-6-12-34-22)28(27(31)26(23)30)15-17-7-5-8-19(13-17)32-3/h5-14,16,24,29H,15H2,1-4H3/b25-23-
• InChIKey: RNCDJUJJYCTGJV-BZZOAKBMSA-N
• XLogP: 5.04
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.04
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)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108657209) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccco2)c1.

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

The InChIKey is RNCDJUJJYCTGJV-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16(2)20-14-18(10-11-21(20)33-4)25(29)23-24(22-9-6-12-34-22)28(27(31)26(23)30)15-17-7-5-8-19(13-17)32-3/h5-14,16,24,29H,15H2,1-4H3/b25-23-.

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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 461.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108657209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).