(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C25H29NO3 — CID 98328943

IUPAC(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H29NO3/c1-4-5-6-7-16-26-22(19-12-8-17(2)9-13-19)21(24(28)25(26)29)23(27)20-14-10-18(3)11-15-20/h8-15,22,27H,4-7,16H2,1-3H3/b23-21+/t22-/m0/s1
InChIKeyNYCPUYFILNCCLR-MOBKVPTQSA-N
MW391.51 g/mol
LogP5.31
Rot. Bonds7

About (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98328943) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID98328943
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H29NO3/c1-4-5-6-7-16-26-22(19-12-8-17(2)9-13-19)21(24(28)25(26)29)23(27)20-14-10-18(3)11-15-20/h8-15,22,27H,4-7,16H2,1-3H3/b23-21+/t22-/m0/s1
InChIKeyNYCPUYFILNCCLR-MOBKVPTQSA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
5-(4-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3740606
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 46859409
5-(4-bromophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3729340
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635028
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
[4-[(3Z)-1-butyl-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663458
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 98328943) is (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NYCPUYFILNCCLR-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-5-6-7-16-26-22(19-12-8-17(2)9-13-19)21(24(28)25(26)29)23(27)20-14-10-18(3)11-15-20/h8-15,22,27H,4-7,16H2,1-3H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 391.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98328943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).