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

C25H22N2O3 — CID 71498734

IUPAC(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(C)cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H22N2O3/c1-16-11-17(2)13-20(12-16)22-21(23(28)19-8-4-3-5-9-19)24(29)25(30)27(22)15-18-7-6-10-26-14-18/h3-14,22,28H,15H2,1-2H3/b23-21-
InChIKeySUJSERDGCIXTGW-LNVKXUELSA-N
MW398.46 g/mol
LogP4.32
Rot. Bonds4

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

(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 71498734) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID71498734
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1cc(C)cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H22N2O3/c1-16-11-17(2)13-20(12-16)22-21(23(28)19-8-4-3-5-9-19)24(29)25(30)27(22)15-18-7-6-10-26-14-18/h3-14,22,28H,15H2,1-2H3/b23-21-
InChIKeySUJSERDGCIXTGW-LNVKXUELSA-N
XLogP4.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4Z)-4-[hydroxy(phenyl)methylidene]-5-naphthalen-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 71498712
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6064084
(4E)-5-(3-butoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6167888
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5291492
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122834

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 71498734) is (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(C)cc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SUJSERDGCIXTGW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-11-17(2)13-20(12-16)22-21(23(28)19-8-4-3-5-9-19)24(29)25(30)27(22)15-18-7-6-10-26-14-18/h3-14,22,28H,15H2,1-2H3/b23-21-.
What are the key properties of (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 398.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 71498734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).