[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate

C21H27NO4 — CID 3119413

IUPAC[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H27NO4/c1-2-3-4-5-13-19(23)26-16-10-8-9-15(14-16)22-20(24)17-11-6-7-12-18(17)21(22)25/h8-10,14,17-18H,2-7,11-13H2,1H3
InChIKeyAUCTWCKWYMANKF-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.24
Rot. Bonds7

About [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate (PubChem CID 3119413) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate
PubChem CID3119413
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H27NO4/c1-2-3-4-5-13-19(23)26-16-10-8-9-15(14-16)22-20(24)17-11-6-7-12-18(17)21(22)25/h8-10,14,17-18H,2-7,11-13H2,1H3
InChIKeyAUCTWCKWYMANKF-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.24
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

N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)phenyl acetate
CID 2888785
3-Benzyl-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941535
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)phenyl acetate
CID 2887818
3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]phenyl acetate
CID 2888171
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2929579
3-[(3-Methoxyphenyl)methyl]-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2,5-dione
CID 2941112
2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl benzoate
CID 4694793
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl hexanoate
CID 3836106
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl acetate
CID 902548

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate?
The IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate (CID 3119413) is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate is CCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate?
The InChIKey is AUCTWCKWYMANKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-3-4-5-13-19(23)26-16-10-8-9-15(14-16)22-20(24)17-11-6-7-12-18(17)21(22)25/h8-10,14,17-18H,2-7,11-13H2,1H3.
What are the key properties of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate?
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate has a molecular weight of 357.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] heptanoate is sourced from PubChem (CID 3119413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).