bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate

C30H29ClF2NO3+ — CID 158792276

About bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate

bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 158792276) has the molecular formula C30H29ClF2NO3+ and a molecular weight of 525.02 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.

Molecular Properties

• Compound Name: bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
• PubChem CID: 158792276
• Molecular Formula: C30H29ClF2NO3+
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.18
• IUPAC Name: bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
• SMILES: O=C(C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1
• InChI: InChI=1S/C30H29ClF2NO3/c31-25-9-7-21(8-10-25)28(35)19-34-13-11-20(12-14-34)24(18-34)17-29(36)37-30(22-3-1-5-26(32)15-22)23-4-2-6-27(33)16-23/h1-10,15-16,20,24,30H,11-14,17-19H2/q+1/t20?,24-,34?/m0/s1
• InChIKey: ISKUJSLYFRJJAE-VVIFUPKXSA-N
• XLogP: 6.38
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The IUPAC name of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (CID 158792276) is bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.

What is the SMILES notation for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The canonical SMILES for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is O=C(C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1.

What is the InChIKey of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

The InChIKey is ISKUJSLYFRJJAE-VVIFUPKXSA-N. The full InChI is InChI=1S/C30H29ClF2NO3/c31-25-9-7-21(8-10-25)28(35)19-34-13-11-20(12-14-34)24(18-34)17-29(36)37-30(22-3-1-5-26(32)15-22)23-4-2-6-27(33)16-23/h1-10,15-16,20,24,30H,11-14,17-19H2/q+1/t20?,24-,34?/m0/s1.

What are the key properties of bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?

bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 525.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 158792276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).