methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C41H28ClNO5 — CID 3116990

About methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 3116990) has the molecular formula C41H28ClNO5 and a molecular weight of 650.13 g/mol. Its IUPAC name is methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• PubChem CID: 3116990
• Molecular Formula: C41H28ClNO5
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.17
• IUPAC Name: methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
• SMILES: COC(=O)c1cc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl
• InChI: InChI=1S/C41H28ClNO5/c1-48-38(46)30-24-29(22-23-31(30)42)43-36(44)34-35(37(43)45)41(28-20-12-5-13-21-28)33(26-16-8-3-9-17-26)32(25-14-6-2-7-15-25)40(34,39(41)47)27-18-10-4-11-19-27/h2-24,34-35H,1H3
• InChIKey: SLPIJQGFGASCIH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The IUPAC name of methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 3116990) is methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

What is the SMILES notation for methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The canonical SMILES for methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is COC(=O)c1cc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

The InChIKey is SLPIJQGFGASCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28ClNO5/c1-48-38(46)30-24-29(22-23-31(30)42)43-36(44)34-35(37(43)45)41(28-20-12-5-13-21-28)33(26-16-8-3-9-17-26)32(25-14-6-2-7-15-25)40(34,39(41)47)27-18-10-4-11-19-27/h2-24,34-35H,1H3.

What are the key properties of methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?

methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 650.13 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 3116990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).