tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate

C33H50ClF3NO7PSi — CID 137328782

IUPACtert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
SMILESCOP(=O)(OC)C(C)(CO[SiH3])C(C)C(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H50ClF3NO7PSi/c1-22(31(8,21-43-47)46(40,41-9)42-10)32(29(2,3)4,38-28(39)45-30(5,6)7)18-12-13-23-16-17-26(20-27(23)34)44-25-15-11-14-24(19-25)33(35,36)37/h11,14-17,19-20,22H,12-13,18,21H2,1-10,47H3,(H,38,39)
InChIKeyYBTQWOXABVNXCY-UHFFFAOYSA-N
MW724.27 g/mol
LogP8.96
Rot. Bonds14

About tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate

tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate (PubChem CID 137328782) has the molecular formula C33H50ClF3NO7PSi and a molecular weight of 724.27 g/mol. Its IUPAC name is tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
PubChem CID137328782
Molecular FormulaC33H50ClF3NO7PSi
Molecular Weight724.27 g/mol
Exact Mass723.27
IUPAC Nametert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate
SMILESCOP(=O)(OC)C(C)(CO[SiH3])C(C)C(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C33H50ClF3NO7PSi/c1-22(31(8,21-43-47)46(40,41-9)42-10)32(29(2,3)4,38-28(39)45-30(5,6)7)18-12-13-23-16-17-26(20-27(23)34)44-25-15-11-14-24(19-25)33(35,36)37/h11,14-17,19-20,22H,12-13,18,21H2,1-10,47H3,(H,38,39)
InChIKeyYBTQWOXABVNXCY-UHFFFAOYSA-N
XLogP8.96
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.27
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
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tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791
CID 67076965
CID 67076965
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25029834
5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate (CID 137328782) is tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate is COP(=O)(OC)C(C)(CO[SiH3])C(C)C(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1Cl)(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate?
The InChIKey is YBTQWOXABVNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50ClF3NO7PSi/c1-22(31(8,21-43-47)46(40,41-9)42-10)32(29(2,3)4,38-28(39)45-30(5,6)7)18-12-13-23-16-17-26(20-27(23)34)44-25-15-11-14-24(19-25)33(35,36)37/h11,14-17,19-20,22H,12-13,18,21H2,1-10,47H3,(H,38,39).
What are the key properties of tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate?
tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate has a molecular weight of 724.27 g/mol, XLogP of 8.96, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-tert-butyl-7-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-dimethoxyphosphoryl-2,3-dimethyl-1-silyloxyheptan-4-yl]carbamate is sourced from PubChem (CID 137328782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).