(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C28H22N2O6 — CID 25097457

IUPAC(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H22N2O6/c1-34-20-13-9-18(10-14-20)26(31)24-25(21-5-3-4-6-23(21)35-2)30(28(33)27(24)32)19-11-7-17(8-12-19)22-15-16-36-29-22/h3-16,25,31H,1-2H3/b26-24-
InChIKeyZFLLELINWFSPFF-LCUIJRPUSA-N
MW482.49 g/mol
LogP4.99
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 25097457) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID25097457
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H22N2O6/c1-34-20-13-9-18(10-14-20)26(31)24-25(21-5-3-4-6-23(21)35-2)30(28(33)27(24)32)19-11-7-17(8-12-19)22-15-16-36-29-22/h3-16,25,31H,1-2H3/b26-24-
InChIKeyZFLLELINWFSPFF-LCUIJRPUSA-N
XLogP4.99
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione
CID 25097210
4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N-methylbenzamide
CID 58044900
4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
CID 58045034
(4Z)-5-cyclohexyl-4-[hydroxy-(6-methoxy-3-pyridinyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 58045105
(4Z)-5-cyclohexyl-4-[hydroxy-[4-(hydroxymethyl)phenyl]methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 58045231
(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 58365714
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365945
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 59447778
1-{[5-(4-Methoxyphenyl)-3-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 15988658
(4E)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 145954711
(4E)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 145960885
4-amino-3-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 73265430

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 25097457) is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ZFLLELINWFSPFF-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-34-20-13-9-18(10-14-20)26(31)24-25(21-5-3-4-6-23(21)35-2)30(28(33)27(24)32)19-11-7-17(8-12-19)22-15-16-36-29-22/h3-16,25,31H,1-2H3/b26-24-.
What are the key properties of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 482.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 25097457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).