methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H24ClNO5 — CID 159791787

About methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159791787) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 159791787
• Molecular Formula: C27H24ClNO5
• Molecular Weight: 477.94 g/mol
• Exact Mass: 477.13
• IUPAC Name: methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: C.Cc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1
• InChI: InChI=1S/C26H20ClNO5.CH4/c1-14-4-7-17(8-5-14)23(29)16(3)33-26(32)18-9-11-20-21(12-18)25(31)28(24(20)30)19-10-6-15(2)22(27)13-19;/h4-13,16H,1-3H3;1H4
• InChIKey: NIQPMZFTVYAJDZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 159791787) is methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is C.Cc1ccc(C(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1.

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

The InChIKey is NIQPMZFTVYAJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO5.CH4/c1-14-4-7-17(8-5-14)23(29)16(3)33-26(32)18-9-11-20-21(12-18)25(31)28(24(20)30)19-10-6-15(2)22(27)13-19;/h4-13,16H,1-3H3;1H4.

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

methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 477.94 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159791787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).