[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate

C39H44Cl2N2O6 — CID 90215184

About [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate (PubChem CID 90215184) has the molecular formula C39H44Cl2N2O6 and a molecular weight of 707.69 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
• PubChem CID: 90215184
• Molecular Formula: C39H44Cl2N2O6
• Molecular Weight: 707.69 g/mol
• Exact Mass: 706.26
• IUPAC Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate
• SMILES: C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CCNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1)c1ccc(OC)c(OC)c1)=C(\C)Cl
• InChI: InChI=1S/C39H44Cl2N2O6/c1-25(40)32(26(2)41)23-34(31-14-15-33(46-3)35(22-31)47-4)48-38(44)30-12-10-27(11-13-30)16-19-42-37(29-8-6-5-7-9-29)39(45)49-36-24-43-20-17-28(36)18-21-43/h5-15,22,28,34,36-37,42H,1,16-21,23-24H2,2-4H3/b32-26+/t34-,36-,37?/m0/s1
• InChIKey: VCASBCJCOORRFV-NPGAJABJSA-N
• XLogP: 7.77
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?

The IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate (CID 90215184) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate.

What is the SMILES notation for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?

The canonical SMILES for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate is C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CCNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)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-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?

The InChIKey is VCASBCJCOORRFV-NPGAJABJSA-N. The full InChI is InChI=1S/C39H44Cl2N2O6/c1-25(40)32(26(2)41)23-34(31-14-15-33(46-3)35(22-31)47-4)48-38(44)30-12-10-27(11-13-30)16-19-42-37(29-8-6-5-7-9-29)39(45)49-36-24-43-20-17-28(36)18-21-43/h5-15,22,28,34,36-37,42H,1,16-21,23-24H2,2-4H3/b32-26+/t34-,36-,37?/m0/s1.

What are the key properties of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate?

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate has a molecular weight of 707.69 g/mol, XLogP of 7.77, 15 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]ethyl]benzoate is sourced from PubChem (CID 90215184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).