1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C36H29NO6 — CID 4699024

About 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4699024) has the molecular formula C36H29NO6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4699024
• Molecular Formula: C36H29NO6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccc(Oc3ccccc3)c2)cc1
• InChI: InChI=1S/C36H29NO6/c1-24-9-5-6-10-27(24)23-42-28-18-16-25(17-19-28)34(38)32-33(37(36(40)35(32)39)22-31-15-8-20-41-31)26-11-7-14-30(21-26)43-29-12-3-2-4-13-29/h2-21,33,38H,22-23H2,1H3
• InChIKey: MPMMNNVNSAFSSS-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	7.58
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 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4699024) is 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccc(Oc3ccccc3)c2)cc1.

What is the InChIKey of 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is MPMMNNVNSAFSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO6/c1-24-9-5-6-10-27(24)23-42-28-18-16-25(17-19-28)34(38)32-33(37(36(40)35(32)39)22-31-15-8-20-41-31)26-11-7-14-30(21-26)43-29-12-3-2-4-13-29/h2-21,33,38H,22-23H2,1H3.

What are the key properties of 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 571.63 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).