[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C27H23NO5S — CID 602500

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23NO5S/c1-34-16-15-23(28-25(30)21-9-5-6-10-22(21)26(28)31)27(32)33-17-24(29)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3
InChIKeyMYCVHQVOZTVKCF-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.50
Rot. Bonds9

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 602500) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID602500
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23NO5S/c1-34-16-15-23(28-25(30)21-9-5-6-10-22(21)26(28)31)27(32)33-17-24(29)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3
InChIKeyMYCVHQVOZTVKCF-UHFFFAOYSA-N
XLogP4.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.50
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-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 602500) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCCC(C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is MYCVHQVOZTVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-34-16-15-23(28-25(30)21-9-5-6-10-22(21)26(28)31)27(32)33-17-24(29)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 473.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 602500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).