(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H19NO4S — CID 108616130

IUPAC(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C26H19NO4S/c28-18-12-10-17(11-13-18)23-22(25(30)26(31)27(23)15-19-7-4-14-32-19)24(29)21-9-3-6-16-5-1-2-8-20(16)21/h1-14,23,28-29H,15H2/b24-22-
InChIKeyMHWNLOOFUMDEKL-GYHWCHFESA-N
MW441.51 g/mol
LogP5.23
Rot. Bonds4

About (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108616130) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108616130
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc2ccccc12
InChIInChI=1S/C26H19NO4S/c28-18-12-10-17(11-13-18)23-22(25(30)26(31)27(23)15-19-7-4-14-32-19)24(29)21-9-3-6-16-5-1-2-8-20(16)21/h1-14,23,28-29H,15H2/b24-22-
InChIKeyMHWNLOOFUMDEKL-GYHWCHFESA-N
XLogP5.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616126
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707771
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646819
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616128
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108640112
(4Z)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599800
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616138
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108637670
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575350
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575306
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634266

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108616130) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccs2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc2ccccc12.
What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MHWNLOOFUMDEKL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H19NO4S/c28-18-12-10-17(11-13-18)23-22(25(30)26(31)27(23)15-19-7-4-14-32-19)24(29)21-9-3-6-16-5-1-2-8-20(16)21/h1-14,23,28-29H,15H2/b24-22-.
What are the key properties of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 441.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108616130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).