[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate

C23H23NO6 — CID 2902140

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6/c1-3-4-9-19(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-14-20(25)15-10-12-16(29-2)13-11-15/h5-8,10-13,19H,3-4,9,14H2,1-2H3
InChIKeyKLLIJPYXPSRAHH-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.28
Rot. Bonds9

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 2902140) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID2902140
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6/c1-3-4-9-19(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-14-20(25)15-10-12-16(29-2)13-11-15/h5-8,10-13,19H,3-4,9,14H2,1-2H3
InChIKeyKLLIJPYXPSRAHH-UHFFFAOYSA-N
XLogP3.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate (CID 2902140) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate is CCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is KLLIJPYXPSRAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-4-9-19(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-14-20(25)15-10-12-16(29-2)13-11-15/h5-8,10-13,19H,3-4,9,14H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 409.44 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 2902140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).