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

C25H16ClNO4 — CID 108654894

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16ClNO4/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-
InChIKeyNMDXZVYVOKSLFL-LNVKXUELSA-N
MW429.86 g/mol
LogP5.71
Rot. Bonds3

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108654894) has the molecular formula C25H16ClNO4 and a molecular weight of 429.86 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108654894
Molecular FormulaC25H16ClNO4
Molecular Weight429.86 g/mol
Exact Mass429.08
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16ClNO4/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-
InChIKeyNMDXZVYVOKSLFL-LNVKXUELSA-N
XLogP5.71
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.71
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-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654885
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654880
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(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)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606902
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 2926034
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(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)-1-(2,5-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108655728
(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654786
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108654894) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc3ccccc23)C(c2ccco2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is NMDXZVYVOKSLFL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H16ClNO4/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-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 429.86 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108654894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).