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

C38H42Cl2N2O8 — CID 134257577

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

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate (PubChem CID 134257577) has the molecular formula C38H42Cl2N2O8 and a molecular weight of 725.67 g/mol. Its IUPAC name is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate
• PubChem CID: 134257577
• Molecular Formula: C38H42Cl2N2O8
• Molecular Weight: 725.67 g/mol
• Exact Mass: 724.23
• IUPAC Name: [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate
• SMILES: C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(O)c2OC)cc1)c1ccc(OC)c(OC)c1)=C(\C)Cl
• InChI: InChI=1S/C38H42Cl2N2O8/c1-23(39)29(24(2)40)20-33(28-13-14-32(46-3)34(19-28)47-4)49-37(44)27-11-9-25(10-12-27)21-42(30-7-6-8-31(43)36(30)48-5)38(45)50-35-22-41-17-15-26(35)16-18-41/h6-14,19,26,33,35,43H,1,15-18,20-22H2,2-5H3/b29-24+/t33-,35-/m0/s1
• InChIKey: PDKIGXCSERMBPN-URDJNKEJSA-N
• XLogP: 8.21
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.67
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate?

The IUPAC name of [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate (CID 134257577) is [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate.

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

The canonical SMILES for [(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate is C=C(Cl)/C(C[C@H](OC(=O)c1ccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(O)c2OC)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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate?

The InChIKey is PDKIGXCSERMBPN-URDJNKEJSA-N. The full InChI is InChI=1S/C38H42Cl2N2O8/c1-23(39)29(24(2)40)20-33(28-13-14-32(46-3)34(19-28)47-4)49-37(44)27-11-9-25(10-12-27)21-42(30-7-6-8-31(43)36(30)48-5)38(45)50-35-22-41-17-15-26(35)16-18-41/h6-14,19,26,33,35,43H,1,15-18,20-22H2,2-5H3/b29-24+/t33-,35-/m0/s1.

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

[(E,1S)-4-chloro-3-(1-chloroethenyl)-1-(3,4-dimethoxyphenyl)pent-3-enyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate has a molecular weight of 725.67 g/mol, XLogP of 8.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methoxyanilino]methyl]benzoate is sourced from PubChem (CID 134257577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).