(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C27H21F2NO3 — CID 108644550

IUPAC(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(F)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H21F2NO3/c28-19-8-5-9-20(15-19)30-24(21-10-3-4-11-22(21)29)23(26(32)27(30)33)25(31)18-13-12-16-6-1-2-7-17(16)14-18/h3-5,8-15,24,31H,1-2,6-7H2/b25-23+
InChIKeyGIQRGDLGAXKDEH-WJTDDFOZSA-N
MW445.47 g/mol
LogP5.47
Rot. Bonds3

About (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108644550) has the molecular formula C27H21F2NO3 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108644550
Molecular FormulaC27H21F2NO3
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(F)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H21F2NO3/c28-19-8-5-9-20(15-19)30-24(21-10-3-4-11-22(21)29)23(26(32)27(30)33)25(31)18-13-12-16-6-1-2-7-17(16)14-18/h3-5,8-15,24,31H,1-2,6-7H2/b25-23+
InChIKeyGIQRGDLGAXKDEH-WJTDDFOZSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108644546
(4Z)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661628
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638010
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606103
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637966
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677392
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602606
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680718
(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108581965
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108644550) is (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(F)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GIQRGDLGAXKDEH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H21F2NO3/c28-19-8-5-9-20(15-19)30-24(21-10-3-4-11-22(21)29)23(26(32)27(30)33)25(31)18-13-12-16-6-1-2-7-17(16)14-18/h3-5,8-15,24,31H,1-2,6-7H2/b25-23+.
What are the key properties of (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.47 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).