(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

C28H22N2O3 — CID 108591693

IUPAC(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)cc1C
InChIInChI=1S/C28H22N2O3/c1-17-12-13-20(15-18(17)2)26(31)24-25(21-9-6-14-29-16-21)30(28(33)27(24)32)23-11-5-8-19-7-3-4-10-22(19)23/h3-16,25,31H,1-2H3/b26-24+
InChIKeyYCGHJORBCDIISU-SHHOIMCASA-N
MW434.50 g/mol
LogP5.48
Rot. Bonds3

About (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591693) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591693
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)cc1C
InChIInChI=1S/C28H22N2O3/c1-17-12-13-20(15-18(17)2)26(31)24-25(21-9-6-14-29-16-21)30(28(33)27(24)32)23-11-5-8-19-7-3-4-10-22(19)23/h3-16,25,31H,1-2H3/b26-24+
InChIKeyYCGHJORBCDIISU-SHHOIMCASA-N
XLogP5.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.48
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

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591710
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591726
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629593
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591695
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591882
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630466
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629335
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630412

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591693) is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)cc1C.
What is the InChIKey of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YCGHJORBCDIISU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H22N2O3/c1-17-12-13-20(15-18(17)2)26(31)24-25(21-9-6-14-29-16-21)30(28(33)27(24)32)23-11-5-8-19-7-3-4-10-22(19)23/h3-16,25,31H,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 434.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).