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

C31H23F2NO4 — CID 108639763

IUPAC(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H23F2NO4/c1-19-16-22(12-15-26(19)38-18-20-8-4-2-5-9-20)29(35)27-28(21-10-6-3-7-11-21)34(31(37)30(27)36)25-17-23(32)13-14-24(25)33/h2-17,28,35H,18H2,1H3/b29-27+
InChIKeyAOPZABVGYQHXTF-ORIPQNMZSA-N
MW511.52 g/mol
LogP6.48
Rot. Bonds6

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

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639763) has the molecular formula C31H23F2NO4 and a molecular weight of 511.52 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108639763
Molecular FormulaC31H23F2NO4
Molecular Weight511.52 g/mol
Exact Mass511.16
IUPAC Name(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H23F2NO4/c1-19-16-22(12-15-26(19)38-18-20-8-4-2-5-9-20)29(35)27-28(21-10-6-3-7-11-21)34(31(37)30(27)36)25-17-23(32)13-14-24(25)33/h2-17,28,35H,18H2,1H3/b29-27+
InChIKeyAOPZABVGYQHXTF-ORIPQNMZSA-N
XLogP6.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.48
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)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584786
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638825
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711149
(4E)-1-(2,5-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584869
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605446
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642271
(4Z)-1-(2,4-difluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655702
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711845
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642608
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639773
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630466
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695007

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108639763) is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is AOPZABVGYQHXTF-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H23F2NO4/c1-19-16-22(12-15-26(19)38-18-20-8-4-2-5-9-20)29(35)27-28(21-10-6-3-7-11-21)34(31(37)30(27)36)25-17-23(32)13-14-24(25)33/h2-17,28,35H,18H2,1H3/b29-27+.
What are the key properties of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 511.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).