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

C23H24ClFN2O4 — CID 108645735

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)c1
InChIInChI=1S/C23H24ClFN2O4/c1-4-31-14-9-10-17(24)16(13-14)21(28)19-20(15-7-5-6-8-18(15)25)27(12-11-26(2)3)23(30)22(19)29/h5-10,13,20,28H,4,11-12H2,1-3H3/b21-19+
InChIKeyCABLEGNACKHDKW-XUTLUUPISA-N
MW446.91 g/mol
LogP3.86
Rot. Bonds7

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108645735) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108645735
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)c1
InChIInChI=1S/C23H24ClFN2O4/c1-4-31-14-9-10-17(24)16(13-14)21(28)19-20(15-7-5-6-8-18(15)25)27(12-11-26(2)3)23(30)22(19)29/h5-10,13,20,28H,4,11-12H2,1-3H3/b21-19+
InChIKeyCABLEGNACKHDKW-XUTLUUPISA-N
XLogP3.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.86
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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645958
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645741
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645703
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108656535
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636600
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108585708
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614757
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 73264011
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610167
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614868
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603065

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108645735) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is CABLEGNACKHDKW-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-4-31-14-9-10-17(24)16(13-14)21(28)19-20(15-7-5-6-8-18(15)25)27(12-11-26(2)3)23(30)22(19)29/h5-10,13,20,28H,4,11-12H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 446.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).