[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H34N2O6 — CID 108611115

IUPAC[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1C(C)C
InChIInChI=1S/C28H34N2O6/c1-7-35-23-13-10-20(16-22(23)17(2)3)26(32)24-25(19-8-11-21(12-9-19)36-18(4)31)30(15-14-29(5)6)28(34)27(24)33/h8-13,16-17,25,32H,7,14-15H2,1-6H3/b26-24-
InChIKeyPOOFZLQFLBDMLZ-LCUIJRPUSA-N
MW494.59 g/mol
LogP4.12
Rot. Bonds9

About [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611115) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611115
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1C(C)C
InChIInChI=1S/C28H34N2O6/c1-7-35-23-13-10-20(16-22(23)17(2)3)26(32)24-25(19-8-11-21(12-9-19)36-18(4)31)30(15-14-29(5)6)28(34)27(24)33/h8-13,16-17,25,32H,7,14-15H2,1-6H3/b26-24-
InChIKeyPOOFZLQFLBDMLZ-LCUIJRPUSA-N
XLogP4.12
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.12
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

(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649655
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640315
[4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696667
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660424
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651990
(4E,5R)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40994322
[5-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696841
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 126477622
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611162
(4E)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108580266
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300046

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611115) is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(OC(C)=O)cc2)cc1C(C)C.
What is the InChIKey of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is POOFZLQFLBDMLZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-7-35-23-13-10-20(16-22(23)17(2)3)26(32)24-25(19-8-11-21(12-9-19)36-18(4)31)30(15-14-29(5)6)28(34)27(24)33/h8-13,16-17,25,32H,7,14-15H2,1-6H3/b26-24-.
What are the key properties of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 494.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).