[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate

C19H17NO4 — CID 121475879

IUPAC[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
SMILESCC(=O)OC(CCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-13(21)24-17(12-11-14-7-3-2-4-8-14)20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,17H,11-12H2,1H3
InChIKeyROFNXTMSAXASRC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.80
Rot. Bonds5

About [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate

[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate (PubChem CID 121475879) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
PubChem CID121475879
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
SMILESCC(=O)OC(CCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-13(21)24-17(12-11-14-7-3-2-4-8-14)20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,17H,11-12H2,1H3
InChIKeyROFNXTMSAXASRC-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920044
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione
CID 153330303
3-amino-5-phenylpentan-2-one;propane
CID 143988472
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate?
The IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate (CID 121475879) is [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate.
What is the SMILES notation for [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate?
The canonical SMILES for [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate is CC(=O)OC(CCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate?
The InChIKey is ROFNXTMSAXASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13(21)24-17(12-11-14-7-3-2-4-8-14)20-18(22)15-9-5-6-10-16(15)19(20)23/h2-10,17H,11-12H2,1H3.
What are the key properties of [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate?
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate is sourced from PubChem (CID 121475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).