5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C31H35NO5 — CID 4635077

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4635077) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4635077
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C31H35NO5/c1-18-10-12-19(13-11-18)26(33)24-25(32(29(36)28(24)35)17-21-9-8-14-37-21)20-15-22(30(2,3)4)27(34)23(16-20)31(5,6)7/h8-16,25,33-34H,17H2,1-7H3
• InChIKey: UIBDJHOWPCJIJI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 4635077) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.

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

The InChIKey is UIBDJHOWPCJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-18-10-12-19(13-11-18)26(33)24-25(32(29(36)28(24)35)17-21-9-8-14-37-21)20-15-22(30(2,3)4)27(34)23(16-20)31(5,6)7/h8-16,25,33-34H,17H2,1-7H3.

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

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 501.62 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4635077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).