[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C23H24N2O5 — CID 108611294

IUPAC[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C23H24N2O5/c1-15(26)30-18-11-7-10-17(14-18)20-19(21(27)16-8-5-4-6-9-16)22(28)23(29)25(20)13-12-24(2)3/h4-11,14,20,27H,12-13H2,1-3H3/b21-19-
InChIKeyCRDXERIKXNQFLY-VZCXRCSSSA-N
MW408.45 g/mol
LogP2.60
Rot. Bonds6

About [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611294) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611294
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C23H24N2O5/c1-15(26)30-18-11-7-10-17(14-18)20-19(21(27)16-8-5-4-6-9-16)22(28)23(29)25(20)13-12-24(2)3/h4-11,14,20,27H,12-13H2,1-3H3/b21-19-
InChIKeyCRDXERIKXNQFLY-VZCXRCSSSA-N
XLogP2.60
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611309
[3-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611292
[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611350
[3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611365
[3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611357
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4628021
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611295
1-[2-(dimethylamino)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5165601
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6166151
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108596617
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586675
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611294) is [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(C2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is CRDXERIKXNQFLY-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15(26)30-18-11-7-10-17(14-18)20-19(21(27)16-8-5-4-6-9-16)22(28)23(29)25(20)13-12-24(2)3/h4-11,14,20,27H,12-13H2,1-3H3/b21-19-.
What are the key properties of [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 408.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).