(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C29H31NO5 — CID 108595272

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C29H31NO5/c1-6-34-21-13-10-19(11-14-21)25-24(27(32)28(33)30(25)17-22-8-7-15-35-22)26(31)23-16-20(29(3,4)5)12-9-18(23)2/h7-16,25,31H,6,17H2,1-5H3/b26-24+
InChIKeyZAIDCWDKOXVUOC-SHHOIMCASA-N
MW473.57 g/mol
LogP5.91
Rot. Bonds6

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108595272) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108595272
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C29H31NO5/c1-6-34-21-13-10-19(11-14-21)25-24(27(32)28(33)30(25)17-22-8-7-15-35-22)26(31)23-16-20(29(3,4)5)12-9-18(23)2/h7-16,25,31H,6,17H2,1-5H3/b26-24+
InChIKeyZAIDCWDKOXVUOC-SHHOIMCASA-N
XLogP5.91
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
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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Related Compounds

(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98386331
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595246
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4631387
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674904
5-(3,5-ditert-butyl-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4635081
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258
5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3318274
(4Z)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108595259
5-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2935456
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719262
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596451
5-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3847270

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108595272) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZAIDCWDKOXVUOC-SHHOIMCASA-N. The full InChI is InChI=1S/C29H31NO5/c1-6-34-21-13-10-19(11-14-21)25-24(27(32)28(33)30(25)17-22-8-7-15-35-22)26(31)23-16-20(29(3,4)5)12-9-18(23)2/h7-16,25,31H,6,17H2,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 473.57 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).