[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

C24H25NO6 — CID 108663772

IUPAC[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H25NO6/c1-5-11-25-21(16-7-6-8-18(13-16)31-15(3)26)20(23(28)24(25)29)22(27)19-10-9-17(30-4)12-14(19)2/h6-10,12-13,21,27H,5,11H2,1-4H3/b22-20+
InChIKeyOLYZACSFBMABQQ-LSDHQDQOSA-N
MW423.47 g/mol
LogP3.76
Rot. Bonds6

About [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663772) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663772
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H25NO6/c1-5-11-25-21(16-7-6-8-18(13-16)31-15(3)26)20(23(28)24(25)29)22(27)19-10-9-17(30-4)12-14(19)2/h6-10,12-13,21,27H,5,11H2,1-4H3/b22-20+
InChIKeyOLYZACSFBMABQQ-LSDHQDQOSA-N
XLogP3.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.76
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)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663617
[3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663786
[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688035
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696763
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613831
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663584
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
[3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696790
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 98373963
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613928

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663772) is [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is OLYZACSFBMABQQ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H25NO6/c1-5-11-25-21(16-7-6-8-18(13-16)31-15(3)26)20(23(28)24(25)29)22(27)19-10-9-17(30-4)12-14(19)2/h6-10,12-13,21,27H,5,11H2,1-4H3/b22-20+.
What are the key properties of [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 423.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).