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

C25H18Cl3NO6 — CID 108676774

IUPAC(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl3NO6/c1-34-15-6-4-14(5-7-15)29-21(12-3-8-19(30)17(27)9-12)20(23(32)25(29)33)22(31)16-10-13(26)11-18(28)24(16)35-2/h3-11,21,30-31H,1-2H3/b22-20+
InChIKeyNBUWFNUEVYQQMM-LSDHQDQOSA-N
MW534.78 g/mol
LogP6.00
Rot. Bonds5

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108676774) has the molecular formula C25H18Cl3NO6 and a molecular weight of 534.78 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108676774
Molecular FormulaC25H18Cl3NO6
Molecular Weight534.78 g/mol
Exact Mass533.02
IUPAC Name(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl3NO6/c1-34-15-6-4-14(5-7-15)29-21(12-3-8-19(30)17(27)9-12)20(23(32)25(29)33)22(31)16-10-13(26)11-18(28)24(16)35-2/h3-11,21,30-31H,1-2H3/b22-20+
InChIKeyNBUWFNUEVYQQMM-LSDHQDQOSA-N
XLogP6.00
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 56.00
H-Bond Donors ≤ 52
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)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688656
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676753
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606529
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641179
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 108676547
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676798
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720348
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599116

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108676774) is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NBUWFNUEVYQQMM-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18Cl3NO6/c1-34-15-6-4-14(5-7-15)29-21(12-3-8-19(30)17(27)9-12)20(23(32)25(29)33)22(31)16-10-13(26)11-18(28)24(16)35-2/h3-11,21,30-31H,1-2H3/b22-20+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.78 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).