(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione

C28H27NO4 — CID 108651216

IUPAC(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c1
InChIInChI=1S/C28H27NO4/c1-4-16-33-21-13-9-12-20(17-21)26(30)24-25(22-14-7-5-10-18(22)2)29(28(32)27(24)31)23-15-8-6-11-19(23)3/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+
InChIKeyZPDWTGYKQKGKTC-SHHOIMCASA-N
MW441.53 g/mol
LogP5.72
Rot. Bonds6

About (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651216) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651216
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c1
InChIInChI=1S/C28H27NO4/c1-4-16-33-21-13-9-12-20(17-21)26(30)24-25(22-14-7-5-10-18(22)2)29(28(32)27(24)31)23-15-8-6-11-19(23)3/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+
InChIKeyZPDWTGYKQKGKTC-SHHOIMCASA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.72
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)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651042
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702319
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652173
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633114
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579635
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667123
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645082
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606170
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626505
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651216) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZPDWTGYKQKGKTC-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO4/c1-4-16-33-21-13-9-12-20(17-21)26(30)24-25(22-14-7-5-10-18(22)2)29(28(32)27(24)31)23-15-8-6-11-19(23)3/h5-15,17,25,30H,4,16H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).