tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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

C84H99Cl4F3N2O10Si — CID 157141901

IUPACtert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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
SMILESCOC(=O)C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)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.C40H45Cl2NO5/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;1-40(2,3)48-38(44)32-10-6-8-29(26-32)13-24-37(39(45)46-5)47-35-22-11-28(12-23-35)9-7-25-43(4)27-36(30-14-18-33(41)19-15-30)31-16-20-34(42)21-17-31/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;6,8,10-12,14-23,26,36-37H,7,9,13,24-25,27H2,1-5H3
InChIKeyAKGZQQUXWGVAEX-UHFFFAOYSA-N
MW1523.61 g/mol
LogP20.98
Rot. Bonds33

About tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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]-4-methoxy-4-oxobutyl]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 (PubChem CID 157141901) has the molecular formula C84H99Cl4F3N2O10Si and a molecular weight of 1523.61 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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
PubChem CID157141901
Molecular FormulaC84H99Cl4F3N2O10Si
Molecular Weight1523.61 g/mol
Exact Mass1520.58
IUPAC Nametert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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
SMILESCOC(=O)C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)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.C40H45Cl2NO5/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;1-40(2,3)48-38(44)32-10-6-8-29(26-32)13-24-37(39(45)46-5)47-35-22-11-28(12-23-35)9-7-25-43(4)27-36(30-14-18-33(41)19-15-30)31-16-20-34(42)21-17-31/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;6,8,10-12,14-23,26,36-37H,7,9,13,24-25,27H2,1-5H3
InChIKeyAKGZQQUXWGVAEX-UHFFFAOYSA-N
XLogP20.98
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.61
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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]-4-methoxy-4-oxobutyl]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 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]-4-methoxy-4-oxobutyl]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?
The IUPAC name of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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 (CID 157141901) is tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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.
What is the SMILES notation for tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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?
The canonical SMILES for tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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 is COC(=O)C(CCc1cccc(C(=O)OC(C)(C)C)c1)Oc1ccc(CCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)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]-4-methoxy-4-oxobutyl]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?
The InChIKey is AKGZQQUXWGVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54Cl2F3NO5Si.C40H45Cl2NO5/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;1-40(2,3)48-38(44)32-10-6-8-29(26-32)13-24-37(39(45)46-5)47-35-22-11-28(12-23-35)9-7-25-43(4)27-36(30-14-18-33(41)19-15-30)31-16-20-34(42)21-17-31/h9,11,13-15,17-26,29,39-40H,10,12,16,27-28,30H2,1-8H3;6,8,10-12,14-23,26,36-37H,7,9,13,24-25,27H2,1-5H3.
What are the key properties of tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]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]-4-methoxy-4-oxobutyl]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 has a molecular weight of 1523.61 g/mol, XLogP of 20.98, 33 rotatable bonds, 0 hydrogen bond donors, and 12 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]-4-methoxy-4-oxobutyl]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 is sourced from PubChem (CID 157141901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).