(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H27FN2O3 — CID 108679652

IUPAC(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H27FN2O3/c1-17(2)18-5-7-19(8-6-18)25-24(26(32)20-9-11-21(29)12-10-20)27(33)28(34)31(25)23-15-13-22(14-16-23)30(3)4/h5-17,25,32H,1-4H3/b26-24+
InChIKeyLGRPUHCIHLHGMW-SHHOIMCASA-N
MW458.53 g/mol
LogP5.64
Rot. Bonds5

About (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679652) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679652
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H27FN2O3/c1-17(2)18-5-7-19(8-6-18)25-24(26(32)20-9-11-21(29)12-10-20)27(33)28(34)31(25)23-15-13-22(14-16-23)30(3)4/h5-17,25,32H,1-4H3/b26-24+
InChIKeyLGRPUHCIHLHGMW-SHHOIMCASA-N
XLogP5.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679620
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679641
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720206
(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705877
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679647
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720199
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679639
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679721

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679652) is (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LGRPUHCIHLHGMW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-17(2)18-5-7-19(8-6-18)25-24(26(32)20-9-11-21(29)12-10-20)27(33)28(34)31(25)23-15-13-22(14-16-23)30(3)4/h5-17,25,32H,1-4H3/b26-24+.
What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).