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

C25H22N2O4 — CID 108629753

IUPAC(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H22N2O4/c1-16(2)31-20-12-10-17(11-13-20)23(28)21-22(18-7-6-14-26-15-18)27(25(30)24(21)29)19-8-4-3-5-9-19/h3-16,22,28H,1-2H3/b23-21-
InChIKeyRAGCCZMCXXJOHW-LNVKXUELSA-N
MW414.46 g/mol
LogP4.50
Rot. Bonds5

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

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629753) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629753
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H22N2O4/c1-16(2)31-20-12-10-17(11-13-20)23(28)21-22(18-7-6-14-26-15-18)27(25(30)24(21)29)19-8-4-3-5-9-19/h3-16,22,28H,1-2H3/b23-21-
InChIKeyRAGCCZMCXXJOHW-LNVKXUELSA-N
XLogP4.50
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 ≤ 54.50
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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590764
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629668
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629977
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631453
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650994
N-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591597
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630028

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629753) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is RAGCCZMCXXJOHW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16(2)31-20-12-10-17(11-13-20)23(28)21-22(18-7-6-14-26-15-18)27(25(30)24(21)29)19-8-4-3-5-9-19/h3-16,22,28H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).