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

C27H33NO5 — CID 108617819

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2OC)C1c1ccc(O)cc1
InChIInChI=1S/C27H33NO5/c1-6-7-8-15-28-23(17-9-12-19(29)13-10-17)22(25(31)26(28)32)24(30)20-16-18(27(2,3)4)11-14-21(20)33-5/h9-14,16,23,29-30H,6-8,15H2,1-5H3/b24-22+
InChIKeyXBSSAJOCTAXLLJ-ZNTNEXAZSA-N
MW451.56 g/mol
LogP5.31
Rot. Bonds7

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108617819) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108617819
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2OC)C1c1ccc(O)cc1
InChIInChI=1S/C27H33NO5/c1-6-7-8-15-28-23(17-9-12-19(29)13-10-17)22(25(31)26(28)32)24(30)20-16-18(27(2,3)4)11-14-21(20)33-5/h9-14,16,23,29-30H,6-8,15H2,1-5H3/b24-22+
InChIKeyXBSSAJOCTAXLLJ-ZNTNEXAZSA-N
XLogP5.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-5-(4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108612891
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643293
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617576
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585772
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663509
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108617835
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620665
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108691514
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621516
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108581690
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634637

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108617819) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2OC)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is XBSSAJOCTAXLLJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H33NO5/c1-6-7-8-15-28-23(17-9-12-19(29)13-10-17)22(25(31)26(28)32)24(30)20-16-18(27(2,3)4)11-14-21(20)33-5/h9-14,16,23,29-30H,6-8,15H2,1-5H3/b24-22+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 451.56 g/mol, XLogP of 5.31, 7 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-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108617819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).