4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C29H20N2O3 — CID 108651156

IUPAC4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C29H20N2O3/c1-18-7-2-4-10-22(18)26-25(27(32)24-12-6-9-20-8-3-5-11-23(20)24)28(33)29(34)31(26)21-15-13-19(17-30)14-16-21/h2-16,26,32H,1H3/b27-25+
InChIKeyYCYWPBZKBGRMQF-IMVLJIQESA-N
MW444.49 g/mol
LogP5.65
Rot. Bonds3

About 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108651156) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108651156
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C29H20N2O3/c1-18-7-2-4-10-22(18)26-25(27(32)24-12-6-9-20-8-3-5-11-23(20)24)28(33)29(34)31(26)21-15-13-19(17-30)14-16-21/h2-16,26,32H,1H3/b27-25+
InChIKeyYCYWPBZKBGRMQF-IMVLJIQESA-N
XLogP5.65
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.65
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(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650895
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651153
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644906
(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108644648
4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602962
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108674881
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638795
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108661987
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669837
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677306

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108651156) is 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is Cc1ccccc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is YCYWPBZKBGRMQF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H20N2O3/c1-18-7-2-4-10-22(18)26-25(27(32)24-12-6-9-20-8-3-5-11-23(20)24)28(33)29(34)31(26)21-15-13-19(17-30)14-16-21/h2-16,26,32H,1H3/b27-25+.
What are the key properties of 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108651156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).