[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C31H23NO5S — CID 3396516

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc(C)cc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C31H23NO5S/c1-19-3-7-21(8-4-19)28(33)18-37-31(36)22-9-16-26-27(17-22)30(35)32(29(26)34)23-10-14-25(15-11-23)38-24-12-5-20(2)6-13-24/h3-17H,18H2,1-2H3
InChIKeyLSOLFWMTSVTOAQ-UHFFFAOYSA-N
MW521.59 g/mol
LogP6.29
Rot. Bonds7

About [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3396516) has the molecular formula C31H23NO5S and a molecular weight of 521.59 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3396516
Molecular FormulaC31H23NO5S
Molecular Weight521.59 g/mol
Exact Mass521.13
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc(C)cc5)cc4C3=O)cc2)cc1
InChIInChI=1S/C31H23NO5S/c1-19-3-7-21(8-4-19)28(33)18-37-31(36)22-9-16-26-27(17-22)30(35)32(29(26)34)23-10-14-25(15-11-23)38-24-12-5-20(2)6-13-24/h3-17H,18H2,1-2H3
InChIKeyLSOLFWMTSVTOAQ-UHFFFAOYSA-N
XLogP6.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4557902
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126186693
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3396516) is [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc(C)cc5)cc4C3=O)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LSOLFWMTSVTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO5S/c1-19-3-7-21(8-4-19)28(33)18-37-31(36)22-9-16-26-27(17-22)30(35)32(29(26)34)23-10-14-25(15-11-23)38-24-12-5-20(2)6-13-24/h3-17H,18H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3396516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).