(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C25H19F2NO4 — CID 108638034

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccccc1
InChIInChI=1S/C25H19F2NO4/c1-14-8-11-20(32-2)17(12-14)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)16-9-10-18(26)19(27)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyURFHJWIFGOVUFH-XTQSDGFTSA-N
MW435.43 g/mol
LogP4.91
Rot. Bonds4

About (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638034) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638034
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccccc1
InChIInChI=1S/C25H19F2NO4/c1-14-8-11-20(32-2)17(12-14)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)16-9-10-18(26)19(27)13-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyURFHJWIFGOVUFH-XTQSDGFTSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584169
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604769
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618547
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenyl-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108677764
(4E)-1-(3,4-difluorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703602
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108581942
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575426
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638034) is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccccc1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is URFHJWIFGOVUFH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-14-8-11-20(32-2)17(12-14)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)16-9-10-18(26)19(27)13-16/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 435.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).