[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C23H27NO5 — CID 3671253

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C23H27NO5/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)29-13-20(25)16-10-8-15(3)9-11-16/h4-5,8-11,14,17-19H,6-7,12-13H2,1-3H3
InChIKeyQOMPTTWUQGCQQF-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.09
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 3671253) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID3671253
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C23H27NO5/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)29-13-20(25)16-10-8-15(3)9-11-16/h4-5,8-11,14,17-19H,6-7,12-13H2,1-3H3
InChIKeyQOMPTTWUQGCQQF-UHFFFAOYSA-N
XLogP3.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 3671253) is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is Cc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is QOMPTTWUQGCQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14(2)12-19(24-21(26)17-6-4-5-7-18(17)22(24)27)23(28)29-13-20(25)16-10-8-15(3)9-11-16/h4-5,8-11,14,17-19H,6-7,12-13H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 397.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3671253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).