(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H26F2N2O4 — CID 108711137

IUPAC(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H26F2N2O4/c1-4-31(5-2)20-11-6-17(7-12-20)25-24(26(33)18-8-13-21(36-3)14-9-18)27(34)28(35)32(25)23-15-10-19(29)16-22(23)30/h6-16,25,33H,4-5H2,1-3H3/b26-24+
InChIKeyNFRQZIDVTSLYKP-SHHOIMCASA-N
MW492.52 g/mol
LogP5.45
Rot. Bonds7

About (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711137) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108711137
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1
InChIInChI=1S/C28H26F2N2O4/c1-4-31(5-2)20-11-6-17(7-12-20)25-24(26(33)18-8-13-21(36-3)14-9-18)27(34)28(35)32(25)23-15-10-19(29)16-22(23)30/h6-16,25,33H,4-5H2,1-3H3/b26-24+
InChIKeyNFRQZIDVTSLYKP-SHHOIMCASA-N
XLogP5.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
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)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639664
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711113
(4Z)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108711108
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)pyrrolidine-2,3-dione
CID 108711099
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711149
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(2,5-difluorophenyl)pyrrolidine-2,3-dione
CID 108711197
(4E)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601481
(4E)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601476
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576277
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710868

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711137) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(F)cc2F)cc1.
What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NFRQZIDVTSLYKP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26F2N2O4/c1-4-31(5-2)20-11-6-17(7-12-20)25-24(26(33)18-8-13-21(36-3)14-9-18)27(34)28(35)32(25)23-15-10-19(29)16-22(23)30/h6-16,25,33H,4-5H2,1-3H3/b26-24+.
What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 492.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).