[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C31H22ClNO5S — CID 4092095

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

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4092095) has the molecular formula C31H22ClNO5S and a molecular weight of 556.04 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4092095
• Molecular Formula: C31H22ClNO5S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.09
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OC(C)C(=O)c5cccc(Cl)c5)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C31H22ClNO5S/c1-18-6-11-24(12-7-18)39-25-13-9-23(10-14-25)33-29(35)26-15-8-21(17-27(26)30(33)36)31(37)38-19(2)28(34)20-4-3-5-22(32)16-20/h3-17,19H,1-2H3
• InChIKey: NASMEIWCWFBQCF-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 4092095) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OC(C)C(=O)c5cccc(Cl)c5)cc4C3=O)cc2)cc1.

What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is NASMEIWCWFBQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClNO5S/c1-18-6-11-24(12-7-18)39-25-13-9-23(10-14-25)33-29(35)26-15-8-21(17-27(26)30(33)36)31(37)38-19(2)28(34)20-4-3-5-22(32)16-20/h3-17,19H,1-2H3.

What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 556.04 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4092095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).