(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione

C25H29NO3 — CID 108652271

IUPAC(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccccc1C
InChIInChI=1S/C25H29NO3/c1-4-6-9-16-26-22(20-11-8-7-10-17(20)3)21(24(28)25(26)29)23(27)19-14-12-18(5-2)13-15-19/h7-8,10-15,22,27H,4-6,9,16H2,1-3H3/b23-21-
InChIKeyDMUOIAWXJDAWEJ-LNVKXUELSA-N
MW391.51 g/mol
LogP5.17
Rot. Bonds7

About (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108652271) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108652271
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccccc1C
InChIInChI=1S/C25H29NO3/c1-4-6-9-16-26-22(20-11-8-7-10-17(20)3)21(24(28)25(26)29)23(27)19-14-12-18(5-2)13-15-19/h7-8,10-15,22,27H,4-6,9,16H2,1-3H3/b23-21-
InChIKeyDMUOIAWXJDAWEJ-LNVKXUELSA-N
XLogP5.17
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 ≤ 55.17
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

(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652118
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652116
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652293
(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652098
(4E)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652110
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651863
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98333751
(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652218
(4Z)-5-(2-chlorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5344636
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108652271) is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccccc1C.
What is the InChIKey of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is DMUOIAWXJDAWEJ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-6-9-16-26-22(20-11-8-7-10-17(20)3)21(24(28)25(26)29)23(27)19-14-12-18(5-2)13-15-19/h7-8,10-15,22,27H,4-6,9,16H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 391.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108652271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).