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

C20H25NO4 — CID 3836106

IUPAC[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-2-3-4-12-18(22)25-15-9-7-8-14(13-15)21-19(23)16-10-5-6-11-17(16)20(21)24/h7-9,13,16-17H,2-6,10-12H2,1H3
InChIKeyZOAKZWQGRPCZJW-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.85
Rot. Bonds6

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

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate (PubChem CID 3836106) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate
PubChem CID3836106
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H25NO4/c1-2-3-4-12-18(22)25-15-9-7-8-14(13-15)21-19(23)16-10-5-6-11-17(16)20(21)24/h7-9,13,16-17H,2-6,10-12H2,1H3
InChIKeyZOAKZWQGRPCZJW-UHFFFAOYSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.85
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'}

Analyze [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl heptanoate
CID 3119413
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
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
3-[4-(acetylamino)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]phenyl acetate
CID 830813
3-{[(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}phenyl acetate
CID 1256468
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] hexanoate?
The IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate (CID 3836106) is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is ZOAKZWQGRPCZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-3-4-12-18(22)25-15-9-7-8-14(13-15)21-19(23)16-10-5-6-11-17(16)20(21)24/h7-9,13,16-17H,2-6,10-12H2,1H3.
What are the key properties of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate?
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] hexanoate has a molecular weight of 343.42 g/mol, XLogP of 3.85, 6 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] hexanoate is sourced from PubChem (CID 3836106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).