(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H24N2O5 — CID 108632191

IUPAC(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccncc2)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-12-11-24-19(15-7-9-23-10-8-15)18(21(26)22(24)27)20(25)16-5-4-6-17(13-16)28-3/h4-10,13-14,19,25H,11-12H2,1-3H3/b20-18-
InChIKeyMAFKKNBFXYTHDL-ZZEZOPTASA-N
MW396.44 g/mol
LogP2.94
Rot. Bonds7

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632191) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632191
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccncc2)c1
InChIInChI=1S/C22H24N2O5/c1-14(2)29-12-11-24-19(15-7-9-23-10-8-15)18(21(26)22(24)27)20(25)16-5-4-6-17(13-16)28-3/h4-10,13-14,19,25H,11-12H2,1-3H3/b20-18-
InChIKeyMAFKKNBFXYTHDL-ZZEZOPTASA-N
XLogP2.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.94
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

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599925
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635156
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 91972418
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 132706775
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108711648
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938517
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153180
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632182
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618021
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 102565321
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 132717412
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632191) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccncc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is MAFKKNBFXYTHDL-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(2)29-12-11-24-19(15-7-9-23-10-8-15)18(21(26)22(24)27)20(25)16-5-4-6-17(13-16)28-3/h4-10,13-14,19,25H,11-12H2,1-3H3/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 396.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).