[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H34N2O6 — CID 108696802

IUPAC[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C28H34N2O6/c1-6-29(7-2)14-15-30-25(20-10-9-11-22(17-20)36-19(5)31)24(27(33)28(30)34)26(32)21-12-13-23(35-8-3)18(4)16-21/h9-13,16-17,25,32H,6-8,14-15H2,1-5H3/b26-24+
InChIKeyIOEWUMIEQOWZLE-SHHOIMCASA-N
MW494.59 g/mol
LogP4.08
Rot. Bonds10

About [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108696802) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108696802
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)cc1C
InChIInChI=1S/C28H34N2O6/c1-6-29(7-2)14-15-30-25(20-10-9-11-22(17-20)36-19(5)31)24(27(33)28(30)34)26(32)21-12-13-23(35-8-3)18(4)16-21/h9-13,16-17,25,32H,6-8,14-15H2,1-5H3/b26-24+
InChIKeyIOEWUMIEQOWZLE-SHHOIMCASA-N
XLogP4.08
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696805
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696806
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696764
[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611350
(4E)-1-butyl-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621576
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
(4E)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636610
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578356
[3-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611292
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620304

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108696802) is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)cc1C.
What is the InChIKey of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is IOEWUMIEQOWZLE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H34N2O6/c1-6-29(7-2)14-15-30-25(20-10-9-11-22(17-20)36-19(5)31)24(27(33)28(30)34)26(32)21-12-13-23(35-8-3)18(4)16-21/h9-13,16-17,25,32H,6-8,14-15H2,1-5H3/b26-24+.
What are the key properties of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 494.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108696802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).