(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C23H26N2O4 — CID 18828624

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(C)cc1
InChIInChI=1S/C23H26N2O4/c1-15-9-11-16(12-10-15)20-19(21(26)17-7-5-6-8-18(17)29-4)22(27)23(28)25(20)14-13-24(2)3/h5-12,20,26H,13-14H2,1-4H3/b21-19+
InChIKeyOZZMAIRJTPQWFI-XUTLUUPISA-N
MW394.47 g/mol
LogP2.99
Rot. Bonds6

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 18828624) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID18828624
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(C)cc1
InChIInChI=1S/C23H26N2O4/c1-15-9-11-16(12-10-15)20-19(21(26)17-7-5-6-8-18(17)29-4)22(27)23(28)25(20)14-13-24(2)3/h5-12,20,26H,13-14H2,1-4H3/b21-19+
InChIKeyOZZMAIRJTPQWFI-XUTLUUPISA-N
XLogP2.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.99
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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828450
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 42956186
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108585377
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 39853052
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5345805
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98357438
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641397
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108705137
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108611847

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 18828624) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(C)cc1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OZZMAIRJTPQWFI-XUTLUUPISA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-9-11-16(12-10-15)20-19(21(26)17-7-5-6-8-18(17)29-4)22(27)23(28)25(20)14-13-24(2)3/h5-12,20,26H,13-14H2,1-4H3/b21-19+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 394.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18828624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).