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

C33H31NO6 — CID 98345765

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

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98345765) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98345765
• Molecular Formula: C33H31NO6
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.22
• IUPAC Name: (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C33H31NO6/c1-3-17-38-26-13-9-24(10-14-26)30-29(32(36)33(37)34(30)20-28-8-5-18-39-28)31(35)25-11-15-27(16-12-25)40-21-23-7-4-6-22(2)19-23/h4-16,18-19,30,35H,3,17,20-21H2,1-2H3/b31-29+/t30-/m1/s1
• InChIKey: XRGCSSNRFIZKFV-VEZPTTSMSA-N
• XLogP: 6.58
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	6.58
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 (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 98345765) is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is XRGCSSNRFIZKFV-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H31NO6/c1-3-17-38-26-13-9-24(10-14-26)30-29(32(36)33(37)34(30)20-28-8-5-18-39-28)31(35)25-11-15-27(16-12-25)40-21-23-7-4-6-22(2)19-23/h4-16,18-19,30,35H,3,17,20-21H2,1-2H3/b31-29+/t30-/m1/s1.

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

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 537.61 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98345765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).