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

C23H25ClN2O4 — CID 108597152

IUPAC(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4/c1-13-5-6-14(2)16(11-13)21(28)19-20(15-7-8-18(27)17(24)12-15)26(10-9-25(3)4)23(30)22(19)29/h5-8,11-12,20,27-28H,9-10H2,1-4H3/b21-19+
InChIKeyNGIGULCQYXHZKZ-XUTLUUPISA-N
MW428.92 g/mol
LogP3.65
Rot. Bonds5

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108597152) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108597152
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4/c1-13-5-6-14(2)16(11-13)21(28)19-20(15-7-8-18(27)17(24)12-15)26(10-9-25(3)4)23(30)22(19)29/h5-8,11-12,20,27-28H,9-10H2,1-4H3/b21-19+
InChIKeyNGIGULCQYXHZKZ-XUTLUUPISA-N
XLogP3.65
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
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

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 2935340
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1296875
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611141
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108597149
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597239
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108597152) is (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is NGIGULCQYXHZKZ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-13-5-6-14(2)16(11-13)21(28)19-20(15-7-8-18(27)17(24)12-15)26(10-9-25(3)4)23(30)22(19)29/h5-8,11-12,20,27-28H,9-10H2,1-4H3/b21-19+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 428.92 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108597152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).