(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C26H25N3O4 — CID 108631004

IUPAC(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1
InChIInChI=1S/C26H25N3O4/c1-17(2)16-33-21-7-5-19(6-8-21)24(30)22-23(20-4-3-11-28-14-20)29(26(32)25(22)31)15-18-9-12-27-13-10-18/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-
InChIKeyZEJBVXMUYYVACL-GYHWCHFESA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds7

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108631004) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108631004
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1
InChIInChI=1S/C26H25N3O4/c1-17(2)16-33-21-7-5-19(6-8-21)24(30)22-23(20-4-3-11-28-14-20)29(26(32)25(22)31)15-18-9-12-27-13-10-18/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-
InChIKeyZEJBVXMUYYVACL-GYHWCHFESA-N
XLogP4.13
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287168
4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4613316
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
(4E)-5-(4-chlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600408
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631005
(5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41070009
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695327
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631538
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98287133
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645470
ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692863
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592155

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108631004) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ZEJBVXMUYYVACL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17(2)16-33-21-7-5-19(6-8-21)24(30)22-23(20-4-3-11-28-14-20)29(26(32)25(22)31)15-18-9-12-27-13-10-18/h3-14,17,23,30H,15-16H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108631004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).