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

C23H24ClFN2O4 — CID 108643286

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C23H24ClFN2O4/c1-13-11-16(22(31-4)17(24)12-13)20(28)18-19(14-5-7-15(25)8-6-14)27(10-9-26(2)3)23(30)21(18)29/h5-8,11-12,19,28H,9-10H2,1-4H3/b20-18+
InChIKeyULSXIHTZCHMOEB-CZIZESTLSA-N
MW446.91 g/mol
LogP3.78
Rot. Bonds6

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108643286) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108643286
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C23H24ClFN2O4/c1-13-11-16(22(31-4)17(24)12-13)20(28)18-19(14-5-7-15(25)8-6-14)27(10-9-26(2)3)23(30)21(18)29/h5-8,11-12,19,28H,9-10H2,1-4H3/b20-18+
InChIKeyULSXIHTZCHMOEB-CZIZESTLSA-N
XLogP3.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.78
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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602460
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 108600651
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583324
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643797
(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615691
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108643387
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642781
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643205
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689242
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642455
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580864
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649072

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108643286) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is ULSXIHTZCHMOEB-CZIZESTLSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-13-11-16(22(31-4)17(24)12-13)20(28)18-19(14-5-7-15(25)8-6-14)27(10-9-26(2)3)23(30)21(18)29/h5-8,11-12,19,28H,9-10H2,1-4H3/b20-18+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 446.91 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108643286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).