1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H20ClNO4 — CID 3626285

IUPAC1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-31-20-13-11-16(12-14-20)22-21(23(28)17-7-4-3-5-8-17)24(29)25(30)27(22)19-10-6-9-18(26)15-19/h3-15,22,28H,2H2,1H3
InChIKeyYJEAIVDFNQKTTI-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.36
Rot. Bonds5

About 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3626285) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3626285
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-31-20-13-11-16(12-14-20)22-21(23(28)17-7-4-3-5-8-17)24(29)25(30)27(22)19-10-6-9-18(26)15-19/h3-15,22,28H,2H2,1H3
InChIKeyYJEAIVDFNQKTTI-UHFFFAOYSA-N
XLogP5.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679557
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3626285) is 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YJEAIVDFNQKTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-2-31-20-13-11-16(12-14-20)22-21(23(28)17-7-4-3-5-8-17)24(29)25(30)27(22)19-10-6-9-18(26)15-19/h3-15,22,28H,2H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 433.89 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3626285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).