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

C25H16BrNO4 — CID 108654885

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C25H16BrNO4/c26-17-12-10-16(11-13-17)23(28)21-22(20-9-4-14-31-20)27(25(30)24(21)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-14,22,28H/b23-21-
InChIKeyIJSPOJYJHSDYHT-LNVKXUELSA-N
MW474.31 g/mol
LogP5.82
Rot. Bonds3

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108654885) has the molecular formula C25H16BrNO4 and a molecular weight of 474.31 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108654885
Molecular FormulaC25H16BrNO4
Molecular Weight474.31 g/mol
Exact Mass473.03
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C25H16BrNO4/c26-17-12-10-16(11-13-17)23(28)21-22(20-9-4-14-31-20)27(25(30)24(21)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-14,22,28H/b23-21-
InChIKeyIJSPOJYJHSDYHT-LNVKXUELSA-N
XLogP5.82
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.82
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-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654894
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654880
(4Z)-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654922
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654451
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108653917
(4Z)-1-(2,3-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108654566
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655552
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655146
(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655594
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4Z)-1-(3-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108653380

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108654885) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is IJSPOJYJHSDYHT-LNVKXUELSA-N. The full InChI is InChI=1S/C25H16BrNO4/c26-17-12-10-16(11-13-17)23(28)21-22(20-9-4-14-31-20)27(25(30)24(21)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-14,22,28H/b23-21-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 474.31 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108654885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).