[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C26H25NO5 — CID 3378191

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C26H25NO5/c1-14-7-8-15(2)19(11-14)21(28)13-32-26(31)18-5-3-4-6-20(18)27-24(29)22-16-9-10-17(12-16)23(22)25(27)30/h3-8,11,16-17,22-23H,9-10,12-13H2,1-2H3
InChIKeyPHEFYHKLCLQMRK-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.88
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3378191) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3378191
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C26H25NO5/c1-14-7-8-15(2)19(11-14)21(28)13-32-26(31)18-5-3-4-6-20(18)27-24(29)22-16-9-10-17(12-16)23(22)25(27)30/h3-8,11,16-17,22-23H,9-10,12-13H2,1-2H3
InChIKeyPHEFYHKLCLQMRK-UHFFFAOYSA-N
XLogP3.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.88
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-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3378191) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)C3C4CCC(C4)C3C2=O)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is PHEFYHKLCLQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-14-7-8-15(2)19(11-14)21(28)13-32-26(31)18-5-3-4-6-20(18)27-24(29)22-16-9-10-17(12-16)23(22)25(27)30/h3-8,11,16-17,22-23H,9-10,12-13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 431.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3378191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).