(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C22H23FN2O3 — CID 5310631

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1
InChIInChI=1S/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18+
InChIKeyKVYBUEDMKJTVLQ-CZIZESTLSA-N
MW382.44 g/mol
LogP3.12
Rot. Bonds5

About (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5310631) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5310631
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1
InChIInChI=1S/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18+
InChIKeyKVYBUEDMKJTVLQ-CZIZESTLSA-N
XLogP3.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.12
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)-5-(4-fluorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 5853416
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310754
4-benzoyl-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310892
4-(4-Bromo-benzoyl)-5-(4-fluoro-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5726342
(4E)-4-[(4-bromophenyl)(hydroxy)methylidene]-5-(2-fluorophenyl)-1-methylpyrrolidine-2,3-dione
CID 5726434
4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5731813
4-benzoyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5310785
1-(2-(dimethylamino)ethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one
CID 5389270
5-(o-Fluorophenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-[(2,5-xylyl)carbonyl]-3-pyrrolin-2-one
CID 2934295
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5310810
5-(2-fluorophenyl)-3-hydroxy-4-(4-methylbenzoyl)-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one
CID 5732824
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5734444

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 5310631) is (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KVYBUEDMKJTVLQ-CZIZESTLSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 382.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).