ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate

C56H44Cl2F6N2O7 — CID 91598003

About ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate

ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate (PubChem CID 91598003) has the molecular formula C56H44Cl2F6N2O7 and a molecular weight of 1041.87 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate
• PubChem CID: 91598003
• Molecular Formula: C56H44Cl2F6N2O7
• Molecular Weight: 1041.87 g/mol
• Exact Mass: 1040.24
• IUPAC Name: ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5cccc6cnccc56)C(F)(F)F)c(Cl)c4)cc3)(c3cccc4cnccc34)C(F)(F)F)c(Cl)c2)cc1
• InChI: InChI=1S/C56H44Cl2F6N2O7/c1-4-70-51(67)37-15-11-35(12-16-37)31-72-42-20-22-44(50(58)28-42)34(3)54(56(62,63)64,48-10-6-8-40-30-66-26-24-46(40)48)73-52(68)38-17-13-36(14-18-38)32-71-41-19-21-43(49(57)27-41)33(2)53(69,55(59,60)61)47-9-5-7-39-29-65-25-23-45(39)47/h5-30,33-34,69H,4,31-32H2,1-3H3
• InChIKey: QOFVDJIVEDKJTG-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.87
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate?

The IUPAC name of ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate (CID 91598003) is ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate?

The canonical SMILES for ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5cccc6cnccc56)C(F)(F)F)c(Cl)c4)cc3)(c3cccc4cnccc34)C(F)(F)F)c(Cl)c2)cc1.

What is the InChIKey of ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate?

The InChIKey is QOFVDJIVEDKJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44Cl2F6N2O7/c1-4-70-51(67)37-15-11-35(12-16-37)31-72-42-20-22-44(50(58)28-42)34(3)54(56(62,63)64,48-10-6-8-40-30-66-26-24-46(40)48)73-52(68)38-17-13-36(14-18-38)32-71-41-19-21-43(49(57)27-41)33(2)53(69,55(59,60)61)47-9-5-7-39-29-65-25-23-45(39)47/h5-30,33-34,69H,4,31-32H2,1-3H3.

What are the key properties of ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate?

ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate has a molecular weight of 1041.87 g/mol, XLogP of 14.40, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 91598003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).