tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate

C32H36F3NO5 — CID 144778282

IUPACtert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F3NO5/c1-30(2,3)40-28(37)18-24-11-7-8-13-27(24)39-20-22-15-25(17-26(16-22)32(33,34)35)23-12-9-10-21(14-23)19-36-29(38)41-31(4,5)6/h7-17H,18-20H2,1-6H3,(H,36,38)
InChIKeyNVEOAVXHFZABOA-UHFFFAOYSA-N
MW571.64 g/mol
LogP7.86
Rot. Bonds8

About tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate (PubChem CID 144778282) has the molecular formula C32H36F3NO5 and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
PubChem CID144778282
Molecular FormulaC32H36F3NO5
Molecular Weight571.64 g/mol
Exact Mass571.25
IUPAC Nametert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F3NO5/c1-30(2,3)40-28(37)18-24-11-7-8-13-27(24)39-20-22-15-25(17-26(16-22)32(33,34)35)23-12-9-10-21(14-23)19-36-29(38)41-31(4,5)6/h7-17H,18-20H2,1-6H3,(H,36,38)
InChIKeyNVEOAVXHFZABOA-UHFFFAOYSA-N
XLogP7.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 144778248
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
CID 138491236
methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 172524390
tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
CID 144778237
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
tert-butyl 3-[3-[3-cyclopropyl-5-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]methyl]phenyl]phenyl]propanoate
CID 153188936
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139576505
tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
CID 161115463
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
ethyl 2-[2-[[2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139576026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate (CID 144778282) is tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The InChIKey is NVEOAVXHFZABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO5/c1-30(2,3)40-28(37)18-24-11-7-8-13-27(24)39-20-22-15-25(17-26(16-22)32(33,34)35)23-12-9-10-21(14-23)19-36-29(38)41-31(4,5)6/h7-17H,18-20H2,1-6H3,(H,36,38).
What are the key properties of tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate has a molecular weight of 571.64 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 144778282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).