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

C26H32N2O6 — CID 108586651

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)C)c2)cc1OC
InChIInChI=1S/C26H32N2O6/c1-16(2)34-19-9-7-8-17(14-19)23-22(25(30)26(31)28(23)13-12-27(3)4)24(29)18-10-11-20(32-5)21(15-18)33-6/h7-11,14-16,23,29H,12-13H2,1-6H3/b24-22+
InChIKeyOMGNBPGLDQKZJM-ZNTNEXAZSA-N
MW468.55 g/mol
LogP3.47
Rot. Bonds9

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

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586651) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108586651
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)C)c2)cc1OC
InChIInChI=1S/C26H32N2O6/c1-16(2)34-19-9-7-8-17(14-19)23-22(25(30)26(31)28(23)13-12-27(3)4)24(29)18-10-11-20(32-5)21(15-18)33-6/h7-11,14-16,23,29H,12-13H2,1-6H3/b24-22+
InChIKeyOMGNBPGLDQKZJM-ZNTNEXAZSA-N
XLogP3.47
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586675
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
(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)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586656
[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611350
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5438672
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98348151
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696875
[3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611365
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6166151
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693451
(4E)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636610

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586651) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)C)c2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OMGNBPGLDQKZJM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16(2)34-19-9-7-8-17(14-19)23-22(25(30)26(31)28(23)13-12-27(3)4)24(29)18-10-11-20(32-5)21(15-18)33-6/h7-11,14-16,23,29H,12-13H2,1-6H3/b24-22+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).