[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate

C39H43Cl2FN2O6 — CID 118564597

About [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate (PubChem CID 118564597) has the molecular formula C39H43Cl2FN2O6 and a molecular weight of 725.68 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate.

Molecular Properties

• Compound Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate
• PubChem CID: 118564597
• Molecular Formula: C39H43Cl2FN2O6
• Molecular Weight: 725.68 g/mol
• Exact Mass: 724.25
• IUPAC Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate
• SMILES: C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CCCN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1)c1ccc(OC)c(OC)c1)=C(\C)Cl
• InChI: InChI=1S/C39H43Cl2FN2O6/c1-25(40)31(26(2)41)23-35(30-15-16-34(47-3)36(22-30)48-4)49-38(45)29-13-11-27(12-14-29)8-7-19-44(33-10-6-5-9-32(33)42)39(46)50-37-24-43-20-17-28(37)18-21-43/h5-6,9-16,22,28,35,37H,1,7-8,17-21,23-24H2,2-4H3/b31-26+/t35-,37-/m0/s1
• InChIKey: FWDZWDQCBLURHS-ABMFTTAISA-N
• XLogP: 9.07
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.68
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate?

The IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate (CID 118564597) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate.

What is the SMILES notation for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate?

The canonical SMILES for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate is C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CCCN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1)c1ccc(OC)c(OC)c1)=C(\C)Cl.

What is the InChIKey of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate?

The InChIKey is FWDZWDQCBLURHS-ABMFTTAISA-N. The full InChI is InChI=1S/C39H43Cl2FN2O6/c1-25(40)31(26(2)41)23-35(30-15-16-34(47-3)36(22-30)48-4)49-38(45)29-13-11-27(12-14-29)8-7-19-44(33-10-6-5-9-32(33)42)39(46)50-37-24-43-20-17-28(37)18-21-43/h5-6,9-16,22,28,35,37H,1,7-8,17-21,23-24H2,2-4H3/b31-26+/t35-,37-/m0/s1.

What are the key properties of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate?

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate has a molecular weight of 725.68 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[3-[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]propyl]benzoate is sourced from PubChem (CID 118564597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).