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

C27H24ClNO5 — CID 108575717

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24ClNO5/c1-4-16-5-10-19(11-6-16)29-24(17-7-12-20(33-2)13-8-17)23(26(31)27(29)32)25(30)21-15-18(28)9-14-22(21)34-3/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyICSYEZIXFWVUOO-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.55
Rot. Bonds6

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108575717) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108575717
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24ClNO5/c1-4-16-5-10-19(11-6-16)29-24(17-7-12-20(33-2)13-8-17)23(26(31)27(29)32)25(30)21-15-18(28)9-14-22(21)34-3/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyICSYEZIXFWVUOO-WJTDDFOZSA-N
XLogP5.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.55
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

2-[4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683516
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582197
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
ethyl 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697519
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703746
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683098
(4E)-1-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683272
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682913
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682843
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694763
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108575717) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ICSYEZIXFWVUOO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-4-16-5-10-19(11-6-16)29-24(17-7-12-20(33-2)13-8-17)23(26(31)27(29)32)25(30)21-15-18(28)9-14-22(21)34-3/h5-15,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108575717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).