(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C25H30N2O3 — CID 108640703

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-5-26(6-2)14-15-27-22(19-10-8-7-9-11-19)21(24(29)25(27)30)23(28)20-13-12-17(3)18(4)16-20/h7-13,16,22,28H,5-6,14-15H2,1-4H3/b23-21-
InChIKeyDPQYJHZCDIWKOK-LNVKXUELSA-N
MW406.53 g/mol
LogP4.07
Rot. Bonds7

About (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640703) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108640703
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-5-26(6-2)14-15-27-22(19-10-8-7-9-11-19)21(24(29)25(27)30)23(28)20-13-12-17(3)18(4)16-20/h7-13,16,22,28H,5-6,14-15H2,1-4H3/b23-21-
InChIKeyDPQYJHZCDIWKOK-LNVKXUELSA-N
XLogP4.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 126478091
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620243
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640686
(4Z,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6995488
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660768
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601609
(4Z)-1-[2-(diethylamino)ethyl]-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108648664
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6117568
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28593683
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576776

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108640703) is (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1ccccc1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DPQYJHZCDIWKOK-LNVKXUELSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-26(6-2)14-15-27-22(19-10-8-7-9-11-19)21(24(29)25(27)30)23(28)20-13-12-17(3)18(4)16-20/h7-13,16,22,28H,5-6,14-15H2,1-4H3/b23-21-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 406.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).