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

C26H17Cl2NO5 — CID 108654880

IUPAC(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccco2)cc1Cl
InChIInChI=1S/C26H17Cl2NO5/c1-33-25-17(27)12-15(13-18(25)28)23(30)21-22(20-10-5-11-34-20)29(26(32)24(21)31)19-9-4-7-14-6-2-3-8-16(14)19/h2-13,22,30H,1H3/b23-21-
InChIKeyMMSAQVMBUVDRJJ-LNVKXUELSA-N
MW494.33 g/mol
LogP6.37
Rot. Bonds4

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

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108654880) has the molecular formula C26H17Cl2NO5 and a molecular weight of 494.33 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108654880
Molecular FormulaC26H17Cl2NO5
Molecular Weight494.33 g/mol
Exact Mass493.05
IUPAC Name(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccco2)cc1Cl
InChIInChI=1S/C26H17Cl2NO5/c1-33-25-17(27)12-15(13-18(25)28)23(30)21-22(20-10-5-11-34-20)29(26(32)24(21)31)19-9-4-7-14-6-2-3-8-16(14)19/h2-13,22,30H,1H3/b23-21-
InChIKeyMMSAQVMBUVDRJJ-LNVKXUELSA-N
XLogP6.37
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 56.37
H-Bond Donors ≤ 51
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-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654894
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654885
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677307
(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-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575835
(4Z)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654754
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653751
(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653885
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653391
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618786

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108654880) is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc4ccccc34)C2c2ccco2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is MMSAQVMBUVDRJJ-LNVKXUELSA-N. The full InChI is InChI=1S/C26H17Cl2NO5/c1-33-25-17(27)12-15(13-18(25)28)23(30)21-22(20-10-5-11-34-20)29(26(32)24(21)31)19-9-4-7-14-6-2-3-8-16(14)19/h2-13,22,30H,1H3/b23-21-.
What are the key properties of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 494.33 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108654880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).