4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C26H22INO4 — CID 3404594

IUPAC4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(I)cc2)cc1
InChIInChI=1S/C26H22INO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3
InChIKeyCTKHXDHMNMYQEP-UHFFFAOYSA-N
MW539.37 g/mol
LogP4.96
Rot. Bonds6

About 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3404594) has the molecular formula C26H22INO4 and a molecular weight of 539.37 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3404594
Molecular FormulaC26H22INO4
Molecular Weight539.37 g/mol
Exact Mass539.06
IUPAC Name4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(I)cc2)cc1
InChIInChI=1S/C26H22INO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3
InChIKeyCTKHXDHMNMYQEP-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 54.96
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3385139
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 76538097
(5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 92945680
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403994
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599246
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108599221
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1496419

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3404594) is 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(I)cc2)cc1.
What is the InChIKey of 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is CTKHXDHMNMYQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22INO4/c1-32-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(27)12-8-18)28(26(31)25(22)30)16-15-17-5-3-2-4-6-17/h2-14,23,29H,15-16H2,1H3.
What are the key properties of 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 539.37 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3404594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).