(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C30H32FNO5 — CID 6171154

IUPAC(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)c1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32FNO5/c1-29(2,3)21-14-18(15-22(26(21)34)30(4,5)6)24-23(25(33)17-9-11-19(31)12-10-17)27(35)28(36)32(24)16-20-8-7-13-37-20/h7-15,24,33-34H,16H2,1-6H3/b25-23+
InChIKeyUZKYGYWGBUUJSP-WJTDDFOZSA-N
MW505.59 g/mol
LogP6.34
Rot. Bonds4

About (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6171154) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6171154
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)c1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32FNO5/c1-29(2,3)21-14-18(15-22(26(21)34)30(4,5)6)24-23(25(33)17-9-11-19(31)12-10-17)27(35)28(36)32(24)16-20-8-7-13-37-20/h7-15,24,33-34H,16H2,1-6H3/b25-23+
InChIKeyUZKYGYWGBUUJSP-WJTDDFOZSA-N
XLogP6.34
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 6171154) is (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CC(C)(C)c1cc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)cc(C(C)(C)C)c1O.
What is the InChIKey of (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UZKYGYWGBUUJSP-WJTDDFOZSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-29(2,3)21-14-18(15-22(26(21)34)30(4,5)6)24-23(25(33)17-9-11-19(31)12-10-17)27(35)28(36)32(24)16-20-8-7-13-37-20/h7-15,24,33-34H,16H2,1-6H3/b25-23+.
What are the key properties of (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 505.59 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).