(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

C29H29NO5 — CID 108647593

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(O)c1
InChIInChI=1S/C29H29NO5/c1-17-9-6-7-12-22(17)30-25(18-10-8-11-20(31)15-18)24(27(33)28(30)34)26(32)21-16-19(29(2,3)4)13-14-23(21)35-5/h6-16,25,31-32H,1-5H3/b26-24+
InChIKeyFGNORNSNYFKQGX-SHHOIMCASA-N
MW471.55 g/mol
LogP5.63
Rot. Bonds4

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108647593) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108647593
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(O)c1
InChIInChI=1S/C29H29NO5/c1-17-9-6-7-12-22(17)30-25(18-10-8-11-20(31)15-18)24(27(33)28(30)34)26(32)21-16-19(29(2,3)4)13-14-23(21)35-5/h6-16,25,31-32H,1-5H3/b26-24+
InChIKeyFGNORNSNYFKQGX-SHHOIMCASA-N
XLogP5.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.63
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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Related Compounds

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712129
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604949
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108604688
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605558
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647410
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647595
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616687
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577493
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666250
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616854
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647629

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108647593) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FGNORNSNYFKQGX-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29NO5/c1-17-9-6-7-12-22(17)30-25(18-10-8-11-20(31)15-18)24(27(33)28(30)34)26(32)21-16-19(29(2,3)4)13-14-23(21)35-5/h6-16,25,31-32H,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108647593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).