[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C29H24ClNO5 — CID 98183299

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98183299) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 98183299
• Molecular Formula: C29H24ClNO5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.13
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H24ClNO5/c30-22-11-6-19(7-12-22)26(32)17-36-29(35)20-8-13-23(14-9-20)31-27(33)24-15-10-21(16-25(24)28(31)34)18-4-2-1-3-5-18/h1-9,11-14,21,24-25H,10,15-17H2/t21-,24+,25+/m0/s1
• InChIKey: VOCNNAQCQQDUKJ-FTBPSBKWSA-N
• XLogP: 5.45
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	5.45
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 [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98183299) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1)c1ccc(Cl)cc1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is VOCNNAQCQQDUKJ-FTBPSBKWSA-N. The full InChI is InChI=1S/C29H24ClNO5/c30-22-11-6-19(7-12-22)26(32)17-36-29(35)20-8-13-23(14-9-20)31-27(33)24-15-10-21(16-25(24)28(31)34)18-4-2-1-3-5-18/h1-9,11-14,21,24-25H,10,15-17H2/t21-,24+,25+/m0/s1.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 501.97 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98183299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).