(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

C26H23Cl2NO6 — CID 108637388

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1cccc2ccccc12
InChIInChI=1S/C26H23Cl2NO6/c1-33-12-11-29-21(16-10-6-8-14-7-4-5-9-15(14)16)19(23(31)26(29)32)22(30)17-13-18(27)25(35-3)20(28)24(17)34-2/h4-10,13,21,30H,11-12H2,1-3H3/b22-19+
InChIKeyITJCWCBPLXFYHR-ZBJSNUHESA-N
MW516.38 g/mol
LogP5.23
Rot. Bonds7

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108637388) has the molecular formula C26H23Cl2NO6 and a molecular weight of 516.38 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108637388
Molecular FormulaC26H23Cl2NO6
Molecular Weight516.38 g/mol
Exact Mass515.09
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1cccc2ccccc12
InChIInChI=1S/C26H23Cl2NO6/c1-33-12-11-29-21(16-10-6-8-14-7-4-5-9-15(14)16)19(23(31)26(29)32)22(30)17-13-18(27)25(35-3)20(28)24(17)34-2/h4-10,13,21,30H,11-12H2,1-3H3/b22-19+
InChIKeyITJCWCBPLXFYHR-ZBJSNUHESA-N
XLogP5.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637393
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637800
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597517
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650505
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597487
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640587
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697424
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580388
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605979
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637771
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108637389
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108580505

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108637388) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2OC)C1c1cccc2ccccc12.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is ITJCWCBPLXFYHR-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H23Cl2NO6/c1-33-12-11-29-21(16-10-6-8-14-7-4-5-9-15(14)16)19(23(31)26(29)32)22(30)17-13-18(27)25(35-3)20(28)24(17)34-2/h4-10,13,21,30H,11-12H2,1-3H3/b22-19+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 516.38 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108637388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).