(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H21BrN2O4 — CID 108634152

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Br
InChIInChI=1S/C22H21BrN2O4/c1-13-11-15(4-5-17(13)23)20(26)18-19(14-6-8-24-9-7-14)25(22(28)21(18)27)12-16-3-2-10-29-16/h4-9,11,16,19,26H,2-3,10,12H2,1H3/b20-18-
InChIKeyFSCKKEVZVLOCKF-ZZEZOPTASA-N
MW457.32 g/mol
LogP3.75
Rot. Bonds4

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634152) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634152
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Br
InChIInChI=1S/C22H21BrN2O4/c1-13-11-15(4-5-17(13)23)20(26)18-19(14-6-8-24-9-7-14)25(22(28)21(18)27)12-16-3-2-10-29-16/h4-9,11,16,19,26H,2-3,10,12H2,1H3/b20-18-
InChIKeyFSCKKEVZVLOCKF-ZZEZOPTASA-N
XLogP3.75
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690775
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634188
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634150
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7103398
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634215
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634208
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617000
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(pyridin-4-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108690807

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634152) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccncc2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FSCKKEVZVLOCKF-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-13-11-15(4-5-17(13)23)20(26)18-19(14-6-8-24-9-7-14)25(22(28)21(18)27)12-16-3-2-10-29-16/h4-9,11,16,19,26H,2-3,10,12H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 457.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).