(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

C26H32N2O4 — CID 5447921

IUPAC(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-6-18-8-10-19(11-9-18)23-22(24(29)21-13-12-20(32-5)16-17(21)2)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+/t23-/m0/s1
InChIKeyOCQOMNWYJMMNQV-AYWGPLOBSA-N
MW436.55 g/mol
LogP3.94
Rot. Bonds8

About (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5447921) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5447921
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H32N2O4/c1-6-18-8-10-19(11-9-18)23-22(24(29)21-13-12-20(32-5)16-17(21)2)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+/t23-/m0/s1
InChIKeyOCQOMNWYJMMNQV-AYWGPLOBSA-N
XLogP3.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.94
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

(5S)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28629049
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649646
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612616
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447915
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 23851256
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27291009
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161451
(5S)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161527
2-[(2S,3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6997397

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 5447921) is (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OCQOMNWYJMMNQV-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-6-18-8-10-19(11-9-18)23-22(24(29)21-13-12-20(32-5)16-17(21)2)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 436.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5447921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).