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

C25H27NO6 — CID 108663584

IUPAC[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H27NO6/c1-6-11-26-22(17-7-9-18(10-8-17)32-16(4)27)21(24(29)25(26)30)23(28)19-12-15(3)20(31-5)13-14(19)2/h7-10,12-13,22,28H,6,11H2,1-5H3/b23-21+
InChIKeyMTCVFCXQOFHMOU-XTQSDGFTSA-N
MW437.49 g/mol
LogP4.07
Rot. Bonds6

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

[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663584) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
PubChem CID108663584
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H27NO6/c1-6-11-26-22(17-7-9-18(10-8-17)32-16(4)27)21(24(29)25(26)30)23(28)19-12-15(3)20(31-5)13-14(19)2/h7-10,12-13,22,28H,6,11H2,1-5H3/b23-21+
InChIKeyMTCVFCXQOFHMOU-XTQSDGFTSA-N
XLogP4.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.07
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

(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641607
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663509
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108649979
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620141
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649806
[4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663582
[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663772
[4-[(3Z)-1-butyl-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663415
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576872
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate (CID 108663584) is [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)c(OC)cc2C)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
The InChIKey is MTCVFCXQOFHMOU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27NO6/c1-6-11-26-22(17-7-9-18(10-8-17)32-16(4)27)21(24(29)25(26)30)23(28)19-12-15(3)20(31-5)13-14(19)2/h7-10,12-13,22,28H,6,11H2,1-5H3/b23-21+.
What are the key properties of [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate has a molecular weight of 437.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).