2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate

C26H35NO4 — CID 163686928

IUPAC2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate
SMILESCCC(CCCC(C)(C)C(=O)OCCN1C(=O)C2=C(CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-4-19(20-11-6-5-7-12-20)13-10-16-26(2,3)25(30)31-18-17-27-23(28)21-14-8-9-15-22(21)24(27)29/h5-7,11-12,19H,4,8-10,13-18H2,1-3H3
InChIKeyJPQRFZSKJWCLRM-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.16
Rot. Bonds10

About 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate

2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate (PubChem CID 163686928) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate
PubChem CID163686928
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate
SMILESCCC(CCCC(C)(C)C(=O)OCCN1C(=O)C2=C(CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-4-19(20-11-6-5-7-12-20)13-10-16-26(2,3)25(30)31-18-17-27-23(28)21-14-8-9-15-22(21)24(27)29/h5-7,11-12,19H,4,8-10,13-18H2,1-3H3
InChIKeyJPQRFZSKJWCLRM-UHFFFAOYSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate?
The IUPAC name of 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate (CID 163686928) is 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate is CCC(CCCC(C)(C)C(=O)OCCN1C(=O)C2=C(CCCC2)C1=O)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate?
The InChIKey is JPQRFZSKJWCLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-4-19(20-11-6-5-7-12-20)13-10-16-26(2,3)25(30)31-18-17-27-23(28)21-14-8-9-15-22(21)24(27)29/h5-7,11-12,19H,4,8-10,13-18H2,1-3H3.
What are the key properties of 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate?
2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate has a molecular weight of 425.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)ethyl 2,2-dimethyl-6-phenyloctanoate is sourced from PubChem (CID 163686928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).