(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C28H36N2O4 — CID 108691712

IUPAC(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H36N2O4/c1-7-29(8-2)14-15-30-25(21-10-9-11-22(17-21)34-18(3)4)24(27(32)28(30)33)26(31)23-16-19(5)12-13-20(23)6/h9-13,16-18,25,31H,7-8,14-15H2,1-6H3/b26-24+
InChIKeyVKWBVOBYLSGYNW-SHHOIMCASA-N
MW464.61 g/mol
LogP4.85
Rot. Bonds9

About (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108691712) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108691712
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H36N2O4/c1-7-29(8-2)14-15-30-25(21-10-9-11-22(17-21)34-18(3)4)24(27(32)28(30)33)26(31)23-16-19(5)12-13-20(23)6/h9-13,16-18,25,31H,7-8,14-15H2,1-6H3/b26-24+
InChIKeyVKWBVOBYLSGYNW-SHHOIMCASA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.85
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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691745
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691710
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691685
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691716
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
methyl 4-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6123392
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618437
(4Z)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600602
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671479
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108691712) is (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(OC(C)C)c1.
What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VKWBVOBYLSGYNW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H36N2O4/c1-7-29(8-2)14-15-30-25(21-10-9-11-22(17-21)34-18(3)4)24(27(32)28(30)33)26(31)23-16-19(5)12-13-20(23)6/h9-13,16-18,25,31H,7-8,14-15H2,1-6H3/b26-24+.
What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).