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

C26H21Cl2NO5 — CID 108606529

IUPAC(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccccc2C)cc1
InChIInChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-18(14)22-21(23(30)19-12-15(27)13-20(28)25(19)34-3)24(31)26(32)29(22)16-8-10-17(33-2)11-9-16/h4-13,22,30H,1-3H3/b23-21+
InChIKeyJMLRVUWYBRMWSQ-XTQSDGFTSA-N
MW498.36 g/mol
LogP5.95
Rot. Bonds5

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606529) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606529
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Name(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccccc2C)cc1
InChIInChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-18(14)22-21(23(30)19-12-15(27)13-20(28)25(19)34-3)24(31)26(32)29(22)16-8-10-17(33-2)11-9-16/h4-13,22,30H,1-3H3/b23-21+
InChIKeyJMLRVUWYBRMWSQ-XTQSDGFTSA-N
XLogP5.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.95
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-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684922
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606094
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684574
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638938
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644887
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667904
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684933
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676774
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606544
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599116
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108641179
(4E)-1-(3,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684929

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606529) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)cc(Cl)c3OC)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JMLRVUWYBRMWSQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-14-6-4-5-7-18(14)22-21(23(30)19-12-15(27)13-20(28)25(19)34-3)24(31)26(32)29(22)16-8-10-17(33-2)11-9-16/h4-13,22,30H,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).