(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione

C26H19NO3S — CID 108661987

IUPAC(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C26H19NO3S/c1-16-14-15-31-25(16)22-21(24(29)26(30)27(22)18-10-3-2-4-11-18)23(28)20-13-7-9-17-8-5-6-12-19(17)20/h2-15,22,28H,1H3/b23-21+
InChIKeyIFPFIDMQUNOKOI-XTQSDGFTSA-N
MW425.51 g/mol
LogP5.84
Rot. Bonds3

About (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108661987) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108661987
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione
SMILESCc1ccsc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C26H19NO3S/c1-16-14-15-31-25(16)22-21(24(29)26(30)27(22)18-10-3-2-4-11-18)23(28)20-13-7-9-17-8-5-6-12-19(17)20/h2-15,22,28H,1H3/b23-21+
InChIKeyIFPFIDMQUNOKOI-XTQSDGFTSA-N
XLogP5.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.84
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)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687029
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662043
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661858
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644906
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610269
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610295
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686966
4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651156
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638795
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610723
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610713

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione (CID 108661987) is (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(\O)c2cccc3ccccc23)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is IFPFIDMQUNOKOI-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-16-14-15-31-25(16)22-21(24(29)26(30)27(22)18-10-3-2-4-11-18)23(28)20-13-7-9-17-8-5-6-12-19(17)20/h2-15,22,28H,1H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 425.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108661987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).