(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C25H28ClFN2O4 — CID 108603065

IUPAC(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C25H28ClFN2O4/c1-4-28(5-2)13-14-29-22(17-9-7-8-10-19(17)27)21(24(31)25(29)32)23(30)16-11-12-18(26)20(15-16)33-6-3/h7-12,15,22,30H,4-6,13-14H2,1-3H3/b23-21+
InChIKeyIFCTWEQEOBMXIR-XTQSDGFTSA-N
MW474.96 g/mol
LogP4.64
Rot. Bonds9

About (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108603065) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108603065
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C25H28ClFN2O4/c1-4-28(5-2)13-14-29-22(17-9-7-8-10-19(17)27)21(24(31)25(29)32)23(30)16-11-12-18(26)20(15-16)33-6-3/h7-12,15,22,30H,4-6,13-14H2,1-3H3/b23-21+
InChIKeyIFCTWEQEOBMXIR-XTQSDGFTSA-N
XLogP4.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.64
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645741
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108645877
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644375
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3308910
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645290
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651917
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 1106648
(5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 1310654
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108603103
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578356
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640383
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640686

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108603065) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2F)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is IFCTWEQEOBMXIR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-4-28(5-2)13-14-29-22(17-9-7-8-10-19(17)27)21(24(31)25(29)32)23(30)16-11-12-18(26)20(15-16)33-6-3/h7-12,15,22,30H,4-6,13-14H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 474.96 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).