[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate

C21H25NO5 — CID 24970517

IUPAC[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIInChI=1S/C21H25NO5/c1-13(2)10-11-26-17-8-6-16(7-9-17)19-18(12-14(3)4)20(24)22(21(19)25)27-15(5)23/h6-10,14H,11-12H2,1-5H3
InChIKeyUZWGAKUWSJOJSJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.68
Rot. Bonds7

About [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate

[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate (PubChem CID 24970517) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate.

Molecular Properties

Compound Name[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate
PubChem CID24970517
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O
InChIInChI=1S/C21H25NO5/c1-13(2)10-11-26-17-8-6-16(7-9-17)19-18(12-14(3)4)20(24)22(21(19)25)27-15(5)23/h6-10,14H,11-12H2,1-5H3
InChIKeyUZWGAKUWSJOJSJ-UHFFFAOYSA-N
XLogP3.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Bufexamac
CID 2466
2-(4-Butoxy-phenyl)-N-hydroxy-N-methyl-acetamide
CID 44386193
3-isobutyl-4-(4-(3-methyl-2-butenyloxy)phenyl)-1H-pyrrol-1-ol-2,5-dione
CID 641729
3,4-Bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 10946795
2-(4-Benzyloxy-phenyl)-N-hydroxy-N-propyl-acetamide
CID 14406216
3-[4-(3-Methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
CID 5255246
2,5-Pyrrolidinedione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)-, (3S,4R)-
CID 10314642
3-Isobutyl-4-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)furan-2,5-dione
CID 10470895
N-hydroxy-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 53315822
3-(4-Methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 11572699
2-(4-Butoxy-phenyl)-N-hydroxy-N-methyl-propionamide
CID 44307289
2-(4-Butoxy-phenyl)-N-hydroxy-3,N-dimethyl-butyramide
CID 44386255

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate?
The IUPAC name of [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate (CID 24970517) is [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate.
What is the SMILES notation for [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate?
The canonical SMILES for [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate is CC(=O)ON1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O.
What is the InChIKey of [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate?
The InChIKey is UZWGAKUWSJOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13(2)10-11-26-17-8-6-16(7-9-17)19-18(12-14(3)4)20(24)22(21(19)25)27-15(5)23/h6-10,14H,11-12H2,1-5H3.
What are the key properties of [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate?
[3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate has a molecular weight of 371.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate is sourced from PubChem (CID 24970517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).