(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C23H25FN2O5 — CID 98353591

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H25FN2O5/c1-25(2)11-12-26-20(14-5-8-16(30-3)9-6-14)19(22(28)23(26)29)21(27)15-7-10-18(31-4)17(24)13-15/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+/t20-/m0/s1
InChIKeyRCIWYLSOEOZJQO-NHFXJNLRSA-N
MW428.46 g/mol
LogP2.83
Rot. Bonds7

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98353591) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98353591
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H25FN2O5/c1-25(2)11-12-26-20(14-5-8-16(30-3)9-6-14)19(22(28)23(26)29)21(27)15-7-10-18(31-4)17(24)13-15/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+/t20-/m0/s1
InChIKeyRCIWYLSOEOZJQO-NHFXJNLRSA-N
XLogP2.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926002
methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170
(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 27301014
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3146811
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828210
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6045030
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98353335
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5345805
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3721760
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98323804
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693451

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 98353591) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RCIWYLSOEOZJQO-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-25(2)11-12-26-20(14-5-8-16(30-3)9-6-14)19(22(28)23(26)29)21(27)15-7-10-18(31-4)17(24)13-15/h5-10,13,20,27H,11-12H2,1-4H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 428.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).