3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione

C20H16BrCl2NO4 — CID 141425469

IUPAC3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione
SMILESCCOc1cc(C=C2CC(=O)NC2=O)cc(Br)c1OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H16BrCl2NO4/c1-2-27-17-7-11(3-13-8-18(25)24-20(13)26)6-16(21)19(17)28-10-12-4-14(22)9-15(23)5-12/h3-7,9H,2,8,10H2,1H3,(H,24,25,26)
InChIKeyVLCNVFYPJYKBET-UHFFFAOYSA-N
MW485.16 g/mol
LogP5.16
Rot. Bonds6

About 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione

3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione (PubChem CID 141425469) has the molecular formula C20H16BrCl2NO4 and a molecular weight of 485.16 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione
PubChem CID141425469
Molecular FormulaC20H16BrCl2NO4
Molecular Weight485.16 g/mol
Exact Mass482.96
IUPAC Name3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione
SMILESCCOc1cc(C=C2CC(=O)NC2=O)cc(Br)c1OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H16BrCl2NO4/c1-2-27-17-7-11(3-13-8-18(25)24-20(13)26)6-16(21)19(17)28-10-12-4-14(22)9-15(23)5-12/h3-7,9H,2,8,10H2,1H3,(H,24,25,26)
InChIKeyVLCNVFYPJYKBET-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.16
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162471
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 17389365
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 137074962
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126257336
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126238805
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532901
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044258
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051030
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062899

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione (CID 141425469) is 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione is CCOc1cc(C=C2CC(=O)NC2=O)cc(Br)c1OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is VLCNVFYPJYKBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2NO4/c1-2-27-17-7-11(3-13-8-18(25)24-20(13)26)6-16(21)19(17)28-10-12-4-14(22)9-15(23)5-12/h3-7,9H,2,8,10H2,1H3,(H,24,25,26).
What are the key properties of 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione?
3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 485.16 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[(3,5-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 141425469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).