(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C24H28N2O6 — CID 108585377

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C24H28N2O6/c1-5-32-19-14-15(10-11-17(19)27)21-20(22(28)16-8-6-7-9-18(16)31-4)23(29)24(30)26(21)13-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/b22-20-
InChIKeyTZPZTGPNPFQTGZ-XDOYNYLZSA-N
MW440.50 g/mol
LogP2.78
Rot. Bonds8

About (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108585377) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108585377
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C24H28N2O6/c1-5-32-19-14-15(10-11-17(19)27)21-20(22(28)16-8-6-7-9-18(16)31-4)23(29)24(30)26(21)13-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/b22-20-
InChIKeyTZPZTGPNPFQTGZ-XDOYNYLZSA-N
XLogP2.78
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 18828624
(4E)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108691437
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108693567
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161451
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580691
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620657
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 39853052
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108693587
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167895
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108585377) is (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccccc3OC)C(=O)C(=O)N2CCN(C)C)ccc1O.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is TZPZTGPNPFQTGZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-32-19-14-15(10-11-17(19)27)21-20(22(28)16-8-6-7-9-18(16)31-4)23(29)24(30)26(21)13-12-25(2)3/h6-11,14,21,27-28H,5,12-13H2,1-4H3/b22-20-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108585377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).