(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H24FNO5 — CID 108616435

IUPAC(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H24FNO5/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-12-21(30)13-7-17)29(27(33)26(23)32)20-10-8-19(28)9-11-20/h3-14,16,24,30-31H,15H2,1-2H3/b25-23-
InChIKeyBXTMEEMYEFPWLV-BZZOAKBMSA-N
MW461.49 g/mol
LogP5.19
Rot. Bonds6

About (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108616435) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108616435
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C27H24FNO5/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-12-21(30)13-7-17)29(27(33)26(23)32)20-10-8-19(28)9-11-20/h3-14,16,24,30-31H,15H2,1-2H3/b25-23-
InChIKeyBXTMEEMYEFPWLV-BZZOAKBMSA-N
XLogP5.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-(4-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108601184
(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108678764
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108647515
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638339
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108674769
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633203
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639708
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616730
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671811
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386
4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697784
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108717737

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108616435) is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BXTMEEMYEFPWLV-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-16(2)15-34-22-5-3-4-18(14-22)25(31)23-24(17-6-12-21(30)13-7-17)29(27(33)26(23)32)20-10-8-19(28)9-11-20/h3-14,16,24,30-31H,15H2,1-2H3/b25-23-.
What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108616435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).