(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate

C20H17NO5 — CID 176730322

IUPAC(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
SMILESO=C(CCCCC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO5/c22-17(14-8-2-1-3-9-14)12-6-7-13-18(23)26-21-19(24)15-10-4-5-11-16(15)20(21)25/h1-5,8-11H,6-7,12-13H2
InChIKeyKRXWGXOEETVIPB-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.18
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate

(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate (PubChem CID 176730322) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
PubChem CID176730322
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
SMILESO=C(CCCCC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO5/c22-17(14-8-2-1-3-9-14)12-6-7-13-18(23)26-21-19(24)15-10-4-5-11-16(15)20(21)25/h1-5,8-11H,6-7,12-13H2
InChIKeyKRXWGXOEETVIPB-UHFFFAOYSA-N
XLogP3.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-oxo-5-phenylpentoxy)isoindole-1,3-dione
CID 76853033
1,15-diphenylpentadecane-1,15-dione
CID 159981687
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
amino 9-oxo-9-phenylnonanoate
CID 174840256
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687
bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate
CID 140673625
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
(1,3-dioxoisoindol-2-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176989880
2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate (CID 176730322) is (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate is O=C(CCCCC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate?
The InChIKey is KRXWGXOEETVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c22-17(14-8-2-1-3-9-14)12-6-7-13-18(23)26-21-19(24)15-10-4-5-11-16(15)20(21)25/h1-5,8-11H,6-7,12-13H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate?
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate has a molecular weight of 351.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate is sourced from PubChem (CID 176730322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).