[4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

C71H70Cl2N2O9 — CID 123708524

About [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

[4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 123708524) has the molecular formula C71H70Cl2N2O9 and a molecular weight of 1166.25 g/mol. Its IUPAC name is [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 123708524
• Molecular Formula: C71H70Cl2N2O9
• Molecular Weight: 1166.25 g/mol
• Exact Mass: 1164.45
• IUPAC Name: [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CN(CCOc1ccc(C(=C(CC(Cl)c2cccc(COC(=O)N(C)CCOc3ccc(C(=C(CCCl)c4ccccc4)c4ccc(OC(=O)C(C)(C)C)cc4)cc3)c2)c2ccccc2)c2ccc(O)cc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C71H70Cl2N2O9/c1-71(2,3)68(77)84-62-38-30-56(31-39-62)66(63(40-41-72)52-19-11-7-12-20-52)55-26-34-60(35-27-55)80-45-43-75(5)70(79)83-49-51-18-15-23-58(46-51)65(73)47-64(53-21-13-8-14-22-53)67(54-24-32-59(76)33-25-54)57-28-36-61(37-29-57)81-44-42-74(4)69(78)82-48-50-16-9-6-10-17-50/h6-39,46,65,76H,40-45,47-49H2,1-5H3
• InChIKey: YZGXICVTXIDBCI-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.25
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (CID 123708524) is [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is CN(CCOc1ccc(C(=C(CC(Cl)c2cccc(COC(=O)N(C)CCOc3ccc(C(=C(CCCl)c4ccccc4)c4ccc(OC(=O)C(C)(C)C)cc4)cc3)c2)c2ccccc2)c2ccc(O)cc2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is YZGXICVTXIDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70Cl2N2O9/c1-71(2,3)68(77)84-62-38-30-56(31-39-62)66(63(40-41-72)52-19-11-7-12-20-52)55-26-34-60(35-27-55)80-45-43-75(5)70(79)83-49-51-18-15-23-58(46-51)65(73)47-64(53-21-13-8-14-22-53)67(54-24-32-59(76)33-25-54)57-28-36-61(37-29-57)81-44-42-74(4)69(78)82-48-50-16-9-6-10-17-50/h6-39,46,65,76H,40-45,47-49H2,1-5H3.

What are the key properties of [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?

[4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 1166.25 g/mol, XLogP of 16.56, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123708524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).