[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate

C17H21NO4 — CID 3742273

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-6-17(21)22-14-9-7-13(8-10-14)18-15(19)11-12-16(18)20/h7-10H,2-6,11-12H2,1H3
InChIKeyWRJYENHIJRQRFF-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.22
Rot. Bonds7

About [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate

[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate (PubChem CID 3742273) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
PubChem CID3742273
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H21NO4/c1-2-3-4-5-6-17(21)22-14-9-7-13(8-10-14)18-15(19)11-12-16(18)20/h7-10H,2-6,11-12H2,1H3
InChIKeyWRJYENHIJRQRFF-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,5-dioxopyrrolidin-1-yl)phenyl] octanoate
CID 3732888
[4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] decanoate
CID 124723965
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 6566918
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] octanoate
CID 3119391
[4-[(1R,2R,6S,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] heptanoate
CID 99725383
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] decanoate
CID 124715668
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] octanoate
CID 124719415
[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl] hexanoate
CID 3119390
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate (CID 3742273) is [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate?
The InChIKey is WRJYENHIJRQRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-4-5-6-17(21)22-14-9-7-13(8-10-14)18-15(19)11-12-16(18)20/h7-10H,2-6,11-12H2,1H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate?
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate has a molecular weight of 303.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate is sourced from PubChem (CID 3742273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).