(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C26H22FNO6 — CID 108577069

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FNO6/c1-32-18-6-4-5-15(13-18)23-22(24(29)20-14-19(33-2)11-12-21(20)34-3)25(30)26(31)28(23)17-9-7-16(27)8-10-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeySMEAPENIGPEREN-ZNTNEXAZSA-N
MW463.46 g/mol
LogP4.48
Rot. Bonds6

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577069) has the molecular formula C26H22FNO6 and a molecular weight of 463.46 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108577069
Molecular FormulaC26H22FNO6
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FNO6/c1-32-18-6-4-5-15(13-18)23-22(24(29)20-14-19(33-2)11-12-21(20)34-3)25(30)26(31)28(23)17-9-7-16(27)8-10-17/h4-14,23,29H,1-3H3/b24-22+
InChIKeySMEAPENIGPEREN-ZNTNEXAZSA-N
XLogP4.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4E)-1-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666261
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699642
2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666760
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711781
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666250
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698685
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679110
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698694
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713128
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577069) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(F)cc2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SMEAPENIGPEREN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22FNO6/c1-32-18-6-4-5-15(13-18)23-22(24(29)20-14-19(33-2)11-12-21(20)34-3)25(30)26(31)28(23)17-9-7-16(27)8-10-17/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).