[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C26H21NO5 — CID 3143222

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21NO5/c1-17-11-13-19(14-12-17)23(28)16-32-26(31)22(15-18-7-3-2-4-8-18)27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22H,15-16H2,1H3
InChIKeyKKRMLYLCRBDMJR-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.63
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 3143222) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID3143222
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCc1ccc(C(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21NO5/c1-17-11-13-19(14-12-17)23(28)16-32-26(31)22(15-18-7-3-2-4-8-18)27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22H,15-16H2,1H3
InChIKeyKKRMLYLCRBDMJR-UHFFFAOYSA-N
XLogP3.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 3143222) is [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is Cc1ccc(C(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is KKRMLYLCRBDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-17-11-13-19(14-12-17)23(28)16-32-26(31)22(15-18-7-3-2-4-8-18)27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22H,15-16H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 427.46 g/mol, XLogP of 3.63, 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-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 3143222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).