(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C25H22N2O4 — CID 108619585

IUPAC(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C25H22N2O4/c1-16-5-3-6-18(13-16)22-21(23(28)19-7-4-8-20(14-19)31-2)24(29)25(30)27(22)15-17-9-11-26-12-10-17/h3-14,22,28H,15H2,1-2H3/b23-21-
InChIKeyDTDLFQSYAWEWDQ-LNVKXUELSA-N
MW414.46 g/mol
LogP4.02
Rot. Bonds5

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108619585) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108619585
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C25H22N2O4/c1-16-5-3-6-18(13-16)22-21(23(28)19-7-4-8-20(14-19)31-2)24(29)25(30)27(22)15-17-9-11-26-12-10-17/h3-14,22,28H,15H2,1-2H3/b23-21-
InChIKeyDTDLFQSYAWEWDQ-LNVKXUELSA-N
XLogP4.02
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.02
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336480
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108619547
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600405
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108578298
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3340489
(4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5438747
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594411
(5S)-5-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 97037728
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585109
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584936

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108619585) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(C)c2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is DTDLFQSYAWEWDQ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-5-3-6-18(13-16)22-21(23(28)19-7-4-8-20(14-19)31-2)24(29)25(30)27(22)15-17-9-11-26-12-10-17/h3-14,22,28H,15H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).