2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate

C52H51Cl3N4O4 — CID 159413304

About 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate

2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate (PubChem CID 159413304) has the molecular formula C52H51Cl3N4O4 and a molecular weight of 902.36 g/mol. Its IUPAC name is 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate
• PubChem CID: 159413304
• Molecular Formula: C52H51Cl3N4O4
• Molecular Weight: 902.36 g/mol
• Exact Mass: 900.30
• IUPAC Name: 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1Cl)c1ccnc2ccccc12.O=C(Cl)c1ccccc1Cl
• InChI: InChI=1S/C26H25ClN2O2.C19H22N2O.C7H4Cl2O/c1-2-17-16-29-14-12-18(17)15-24(29)25(31-26(30)21-8-3-5-9-22(21)27)20-11-13-28-23-10-6-4-7-19(20)23;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;8-6-4-2-1-3-5(6)7(9)10/h2-11,13,17-18,24-25H,1,12,14-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-4H/t17-,18-,24-,25+;13-,14-,18-,19+;/m00./s1
• InChIKey: LOVRQZJIRQBEEE-MXYXXTTPSA-N
• XLogP: 11.57
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.36
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate?

The IUPAC name of 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate (CID 159413304) is 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate.

What is the SMILES notation for 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate?

The canonical SMILES for 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1Cl)c1ccnc2ccccc12.O=C(Cl)c1ccccc1Cl.

What is the InChIKey of 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate?

The InChIKey is LOVRQZJIRQBEEE-MXYXXTTPSA-N. The full InChI is InChI=1S/C26H25ClN2O2.C19H22N2O.C7H4Cl2O/c1-2-17-16-29-14-12-18(17)15-24(29)25(31-26(30)21-8-3-5-9-22(21)27)20-11-13-28-23-10-6-4-7-19(20)23;1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;8-6-4-2-1-3-5(6)7(9)10/h2-11,13,17-18,24-25H,1,12,14-16H2;2-7,9,13-14,18-19,22H,1,8,10-12H2;1-4H/t17-,18-,24-,25+;13-,14-,18-,19+;/m00./s1.

What are the key properties of 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate?

2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate has a molecular weight of 902.36 g/mol, XLogP of 11.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chlorobenzoyl chloride;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-chlorobenzoate is sourced from PubChem (CID 159413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).