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

C56H44Cl2F6N2O7 — CID 91381108

IUPACethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5cnc6ccccc6c5)C(F)(F)F)c(Cl)c4)cc3)(c3cnc4ccccc4c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C56H44Cl2F6N2O7/c1-4-70-51(67)37-17-13-35(14-18-37)31-72-44-22-24-46(48(58)28-44)34(3)54(56(62,63)64,42-26-40-10-6-8-12-50(40)66-30-42)73-52(68)38-19-15-36(16-20-38)32-71-43-21-23-45(47(57)27-43)33(2)53(69,55(59,60)61)41-25-39-9-5-7-11-49(39)65-29-41/h5-30,33-34,69H,4,31-32H2,1-3H3
InChIKeyGPNPGBREJKLDHV-UHFFFAOYSA-N
MW1041.87 g/mol
LogP14.40
Rot. Bonds16

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

ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate (PubChem CID 91381108) 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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate
PubChem CID91381108
Molecular FormulaC56H44Cl2F6N2O7
Molecular Weight1041.87 g/mol
Exact Mass1040.24
IUPAC Nameethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5cnc6ccccc6c5)C(F)(F)F)c(Cl)c4)cc3)(c3cnc4ccccc4c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C56H44Cl2F6N2O7/c1-4-70-51(67)37-17-13-35(14-18-37)31-72-44-22-24-46(48(58)28-44)34(3)54(56(62,63)64,42-26-40-10-6-8-12-50(40)66-30-42)73-52(68)38-19-15-36(16-20-38)32-71-43-21-23-45(47(57)27-43)33(2)53(69,55(59,60)61)41-25-39-9-5-7-11-49(39)65-29-41/h5-30,33-34,69H,4,31-32H2,1-3H3
InChIKeyGPNPGBREJKLDHV-UHFFFAOYSA-N
XLogP14.40
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.87
LogP ≤ 514.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate with MolForge

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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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate (CID 91381108) is ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate is CCOC(=O)c1ccc(COc2ccc(C(C)C(OC(=O)c3ccc(COc4ccc(C(C)C(O)(c5cnc6ccccc6c5)C(F)(F)F)c(Cl)c4)cc3)(c3cnc4ccccc4c3)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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate?
The InChIKey is GPNPGBREJKLDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44Cl2F6N2O7/c1-4-70-51(67)37-17-13-35(14-18-37)31-72-44-22-24-46(48(58)28-44)34(3)54(56(62,63)64,42-26-40-10-6-8-12-50(40)66-30-42)73-52(68)38-19-15-36(16-20-38)32-71-43-21-23-45(47(57)27-43)33(2)53(69,55(59,60)61)41-25-39-9-5-7-11-49(39)65-29-41/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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate?
ethyl 4-[[3-chloro-4-[3-[4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-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-quinolin-3-ylbutan-2-yl)phenoxy]methyl]benzoyl]oxy-4,4,4-trifluoro-3-quinolin-3-ylbutan-2-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 91381108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).