(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C26H20Cl3NO5 — CID 108674959

IUPAC(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20Cl3NO5/c1-3-35-18-10-4-14(5-11-18)22-21(23(31)15-12-19(28)25(34-2)20(29)13-15)24(32)26(33)30(22)17-8-6-16(27)7-9-17/h4-13,22,31H,3H2,1-2H3/b23-21+
InChIKeyXNLZHNLGQSFEIA-XTQSDGFTSA-N
MW532.81 g/mol
LogP6.68
Rot. Bonds6

About (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108674959) has the molecular formula C26H20Cl3NO5 and a molecular weight of 532.81 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108674959
Molecular FormulaC26H20Cl3NO5
Molecular Weight532.81 g/mol
Exact Mass531.04
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20Cl3NO5/c1-3-35-18-10-4-14(5-11-18)22-21(23(31)15-12-19(28)25(34-2)20(29)13-15)24(32)26(33)30(22)17-8-6-16(27)7-9-17/h4-13,22,31H,3H2,1-2H3/b23-21+
InChIKeyXNLZHNLGQSFEIA-XTQSDGFTSA-N
XLogP6.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.68
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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108668698
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678857
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517
(4E)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678896
(4Z)-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678843
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701207
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708284
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665928

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108674959) is (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XNLZHNLGQSFEIA-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20Cl3NO5/c1-3-35-18-10-4-14(5-11-18)22-21(23(31)15-12-19(28)25(34-2)20(29)13-15)24(32)26(33)30(22)17-8-6-16(27)7-9-17/h4-13,22,31H,3H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.81 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108674959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).