(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C28H27NO4 — CID 108638337

IUPAC(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO4/c1-3-17-33-23-12-8-11-21(18-23)26(30)24-25(20-9-6-5-7-10-20)29(28(32)27(24)31)22-15-13-19(4-2)14-16-22/h5-16,18,25,30H,3-4,17H2,1-2H3/b26-24-
InChIKeyDILVMUPROSKZSF-LCUIJRPUSA-N
MW441.53 g/mol
LogP5.66
Rot. Bonds7

About (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638337) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638337
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccccc2)c1
InChIInChI=1S/C28H27NO4/c1-3-17-33-23-12-8-11-21(18-23)26(30)24-25(20-9-6-5-7-10-20)29(28(32)27(24)31)22-15-13-19(4-2)14-16-22/h5-16,18,25,30H,3-4,17H2,1-2H3/b26-24-
InChIKeyDILVMUPROSKZSF-LCUIJRPUSA-N
XLogP5.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.66
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)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682746
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682780
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638339
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677898
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687348
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638337) is (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccccc2)c1.
What is the InChIKey of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DILVMUPROSKZSF-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-17-33-23-12-8-11-21(18-23)26(30)24-25(20-9-6-5-7-10-20)29(28(32)27(24)31)22-15-13-19(4-2)14-16-22/h5-16,18,25,30H,3-4,17H2,1-2H3/b26-24-.
What are the key properties of (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).