(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H25F2NO5 — CID 108581942

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1
InChIInChI=1S/C28H25F2NO5/c1-28(2,3)16-7-12-22(36-4)19(13-16)25(33)23-24(15-5-9-18(32)10-6-15)31(27(35)26(23)34)17-8-11-20(29)21(30)14-17/h5-14,24,32-33H,1-4H3/b25-23+
InChIKeyVRJXAPCMDDHHRP-WJTDDFOZSA-N
MW493.51 g/mol
LogP5.60
Rot. Bonds4

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108581942) has the molecular formula C28H25F2NO5 and a molecular weight of 493.51 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108581942
Molecular FormulaC28H25F2NO5
Molecular Weight493.51 g/mol
Exact Mass493.17
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1
InChIInChI=1S/C28H25F2NO5/c1-28(2,3)16-7-12-22(36-4)19(13-16)25(33)23-24(15-5-9-18(32)10-6-15)31(27(35)26(23)34)17-8-11-20(29)21(30)14-17/h5-14,24,32-33H,1-4H3/b25-23+
InChIKeyVRJXAPCMDDHHRP-WJTDDFOZSA-N
XLogP5.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.60
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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616773
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616687
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717728
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688612
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581855
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625281
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679186
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665301
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638034
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601435
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682913

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108581942) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VRJXAPCMDDHHRP-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-28(2,3)16-7-12-22(36-4)19(13-16)25(33)23-24(15-5-9-18(32)10-6-15)31(27(35)26(23)34)17-8-11-20(29)21(30)14-17/h5-14,24,32-33H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).