(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H30N2O4 — CID 108631538

IUPAC(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C25H30N2O4/c1-4-5-6-14-27-22(19-8-7-13-26-15-19)21(24(29)25(27)30)23(28)18-9-11-20(12-10-18)31-16-17(2)3/h7-13,15,17,22,28H,4-6,14,16H2,1-3H3/b23-21-
InChIKeyPGCFNKXBARHRGC-LNVKXUELSA-N
MW422.53 g/mol
LogP4.73
Rot. Bonds9

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631538) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631538
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C25H30N2O4/c1-4-5-6-14-27-22(19-8-7-13-26-15-19)21(24(29)25(27)30)23(28)18-9-11-20(12-10-18)31-16-17(2)3/h7-13,15,17,22,28H,4-6,14,16H2,1-3H3/b23-21-
InChIKeyPGCFNKXBARHRGC-LNVKXUELSA-N
XLogP4.73
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631539
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98287133
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631546
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631452
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631004
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108620197
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631512
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4041144
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631453
(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648447

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631538) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1cccnc1.
What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is PGCFNKXBARHRGC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-4-5-6-14-27-22(19-8-7-13-26-15-19)21(24(29)25(27)30)23(28)18-9-11-20(12-10-18)31-16-17(2)3/h7-13,15,17,22,28H,4-6,14,16H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).