(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H15Cl2NO3S — CID 108587889

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Cl2NO3S/c26-17-11-10-15(13-18(17)27)23(29)21-22(20-9-4-12-32-20)28(25(31)24(21)30)19-8-3-6-14-5-1-2-7-16(14)19/h1-13,22,29H/b23-21-
InChIKeyPOFFPDQNXKNIQF-LNVKXUELSA-N
MW480.37 g/mol
LogP6.83
Rot. Bonds3

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587889) has the molecular formula C25H15Cl2NO3S and a molecular weight of 480.37 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587889
Molecular FormulaC25H15Cl2NO3S
Molecular Weight480.37 g/mol
Exact Mass479.01
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H15Cl2NO3S/c26-17-11-10-15(13-18(17)27)23(29)21-22(20-9-4-12-32-20)28(25(31)24(21)30)19-8-3-6-14-5-1-2-7-16(14)19/h1-13,22,29H/b23-21-
InChIKeyPOFFPDQNXKNIQF-LNVKXUELSA-N
XLogP6.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 56.83
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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587902
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587853
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587844
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721853
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587535
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589848
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624148
(4Z)-1-(2,3-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622849
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588313
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587500

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587889) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc3ccccc23)C(c2cccs2)/C1=C(/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is POFFPDQNXKNIQF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H15Cl2NO3S/c26-17-11-10-15(13-18(17)27)23(29)21-22(20-9-4-12-32-20)28(25(31)24(21)30)19-8-3-6-14-5-1-2-7-16(14)19/h1-13,22,29H/b23-21-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 480.37 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).