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

C27H23Cl2NO6 — CID 108678857

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2NO6/c1-4-36-18-11-9-17(10-12-18)30-24(15-5-7-16(28)8-6-15)23(26(32)27(30)33)25(31)19-13-20(29)22(35-3)14-21(19)34-2/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyHNJDJDLHFNCLOO-WJTDDFOZSA-N
MW528.39 g/mol
LogP6.04
Rot. Bonds7

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108678857) has the molecular formula C27H23Cl2NO6 and a molecular weight of 528.39 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108678857
Molecular FormulaC27H23Cl2NO6
Molecular Weight528.39 g/mol
Exact Mass527.09
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23Cl2NO6/c1-4-36-18-11-9-17(10-12-18)30-24(15-5-7-16(28)8-6-15)23(26(32)27(30)33)25(31)19-13-20(29)22(35-3)14-21(19)34-2/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyHNJDJDLHFNCLOO-WJTDDFOZSA-N
XLogP6.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 56.04
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)-5-(4-tert-butylphenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718266
(4E)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678896
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868
(4Z)-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678843
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674959
(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
(4E)-5-(4-tert-butylphenyl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670776
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704235
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108697107

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108678857) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HNJDJDLHFNCLOO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23Cl2NO6/c1-4-36-18-11-9-17(10-12-18)30-24(15-5-7-16(28)8-6-15)23(26(32)27(30)33)25(31)19-13-20(29)22(35-3)14-21(19)34-2/h5-14,24,31H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.39 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108678857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).