tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate

C84H96Cl4F6N2O9Si — CID 159863871

IUPACtert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
SMILESCN(CCCc1ccc(OC(CCc2cccc(C(=O)OC(C)(C)C)c2)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C44H54Cl2F3NO5Si.C40H42Cl2F3NO4/c1-42(2,3)54-41(51)35-13-9-11-32(29-35)16-27-40(43(52-5,44(47,48)49)55-56(6,7)8)53-38-25-14-31(15-26-38)12-10-28-50(4)30-39(33-17-21-36(45)22-18-33)34-19-23-37(46)24-20-34;1-39(2,3)50-38(48)31-9-5-7-28(25-31)12-23-36(37(47)40(43,44)45)49-34-21-10-27(11-22-34)8-6-24-46(4)26-35(29-13-17-32(41)18-14-29)30-15-19-33(42)20-16-30/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;5,7,9-11,13-22,25,35-36H,6,8,12,23-24,26H2,1-4H3
InChIKeyNRMJCXBCEHRBIF-UHFFFAOYSA-N
MW1561.58 g/mol
LogP21.94
Rot. Bonds33

About tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate

tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate (PubChem CID 159863871) has the molecular formula C84H96Cl4F6N2O9Si and a molecular weight of 1561.58 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
PubChem CID159863871
Molecular FormulaC84H96Cl4F6N2O9Si
Molecular Weight1561.58 g/mol
Exact Mass1558.55
IUPAC Nametert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
SMILESCN(CCCc1ccc(OC(CCc2cccc(C(=O)OC(C)(C)C)c2)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C44H54Cl2F3NO5Si.C40H42Cl2F3NO4/c1-42(2,3)54-41(51)35-13-9-11-32(29-35)16-27-40(43(52-5,44(47,48)49)55-56(6,7)8)53-38-25-14-31(15-26-38)12-10-28-50(4)30-39(33-17-21-36(45)22-18-33)34-19-23-37(46)24-20-34;1-39(2,3)50-38(48)31-9-5-7-28(25-31)12-23-36(37(47)40(43,44)45)49-34-21-10-27(11-22-34)8-6-24-46(4)26-35(29-13-17-32(41)18-14-29)30-15-19-33(42)20-16-30/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;5,7,9-11,13-22,25,35-36H,6,8,12,23-24,26H2,1-4H3
InChIKeyNRMJCXBCEHRBIF-UHFFFAOYSA-N
XLogP21.94
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.58
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate?
The IUPAC name of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate (CID 159863871) is tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate.
What is the SMILES notation for tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate?
The canonical SMILES for tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate is CN(CCCc1ccc(OC(CCc2cccc(C(=O)OC(C)(C)C)c2)C(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.COC(O[Si](C)(C)C)(C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate?
The InChIKey is NRMJCXBCEHRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54Cl2F3NO5Si.C40H42Cl2F3NO4/c1-42(2,3)54-41(51)35-13-9-11-32(29-35)16-27-40(43(52-5,44(47,48)49)55-56(6,7)8)53-38-25-14-31(15-26-38)12-10-28-50(4)30-39(33-17-21-36(45)22-18-33)34-19-23-37(46)24-20-34;1-39(2,3)50-38(48)31-9-5-7-28(25-31)12-23-36(37(47)40(43,44)45)49-34-21-10-27(11-22-34)8-6-24-46(4)26-35(29-13-17-32(41)18-14-29)30-15-19-33(42)20-16-30/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;5,7,9-11,13-22,25,35-36H,6,8,12,23-24,26H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate?
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate has a molecular weight of 1561.58 g/mol, XLogP of 21.94, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate is sourced from PubChem (CID 159863871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).