tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate

C40H41F6NO6S2 — CID 53472917

IUPACtert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
SMILESCOc1ccc(COCCCN(CCOc2ccc(-c3ccc(-c4sc(C)c5c4CCOC4=C5C(F)(F)C(F)(F)C4(F)F)s3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H41F6NO6S2/c1-24-32-29(17-21-52-35-33(32)38(41,42)40(45,46)39(35,43)44)34(54-24)31-16-15-30(55-31)26-9-13-28(14-10-26)51-22-19-47(36(48)53-37(2,3)4)18-6-20-50-23-25-7-11-27(49-5)12-8-25/h7-16H,6,17-23H2,1-5H3
InChIKeyURSQUPMDDWODAO-UHFFFAOYSA-N
MW809.89 g/mol
LogP10.89
Rot. Bonds13

About tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate

tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate (PubChem CID 53472917) has the molecular formula C40H41F6NO6S2 and a molecular weight of 809.89 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
PubChem CID53472917
Molecular FormulaC40H41F6NO6S2
Molecular Weight809.89 g/mol
Exact Mass809.23
IUPAC Nametert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
SMILESCOc1ccc(COCCCN(CCOc2ccc(-c3ccc(-c4sc(C)c5c4CCOC4=C5C(F)(F)C(F)(F)C4(F)F)s3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C40H41F6NO6S2/c1-24-32-29(17-21-52-35-33(32)38(41,42)40(45,46)39(35,43)44)34(54-24)31-16-15-30(55-31)26-9-13-28(14-10-26)51-22-19-47(36(48)53-37(2,3)4)18-6-20-50-23-25-7-11-27(49-5)12-8-25/h7-16H,6,17-23H2,1-5H3
InChIKeyURSQUPMDDWODAO-UHFFFAOYSA-N
XLogP10.89
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.89
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate (CID 53472917) is tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate is COc1ccc(COCCCN(CCOc2ccc(-c3ccc(-c4sc(C)c5c4CCOC4=C5C(F)(F)C(F)(F)C4(F)F)s3)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The InChIKey is URSQUPMDDWODAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F6NO6S2/c1-24-32-29(17-21-52-35-33(32)38(41,42)40(45,46)39(35,43)44)34(54-24)31-16-15-30(55-31)26-9-13-28(14-10-26)51-22-19-47(36(48)53-37(2,3)4)18-6-20-50-23-25-7-11-27(49-5)12-8-25/h7-16H,6,17-23H2,1-5H3.
What are the key properties of tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate has a molecular weight of 809.89 g/mol, XLogP of 10.89, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate is sourced from PubChem (CID 53472917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).