tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

C23H26F3NO6 — CID 168825647

IUPACtert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)CCO2
InChIInChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)27-11-14-10-17(13-4-6-15(7-5-13)32-23(24,25)26)20-16(8-9-31-20)19(14)18(29)12-28/h4-7,10,18,28-29H,8-9,11-12H2,1-3H3,(H,27,30)
InChIKeyKGDWUKJTOICALF-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (PubChem CID 168825647) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
PubChem CID168825647
Molecular FormulaC23H26F3NO6
Molecular Weight469.46 g/mol
Exact Mass469.17
IUPAC Nametert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)CCO2
InChIInChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)27-11-14-10-17(13-4-6-15(7-5-13)32-23(24,25)26)20-16(8-9-31-20)19(14)18(29)12-28/h4-7,10,18,28-29H,8-9,11-12H2,1-3H3,(H,27,30)
InChIKeyKGDWUKJTOICALF-UHFFFAOYSA-N
XLogP4.24
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
1-[5-methyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]propan-1-ol
CID 168905610
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
2-[5-[(dimethylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]ethanol
CID 168904550
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
N-hydroxy-3-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]but-3-enamide
CID 175541404
tert-butyl N-[[7-(N'-hydroxycarbamimidoyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-6-yl]methyl]carbamate
CID 174081635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (CID 168825647) is tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)CCO2.
What is the InChIKey of tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The InChIKey is KGDWUKJTOICALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-22(2,3)33-21(30)27-11-14-10-17(13-4-6-15(7-5-13)32-23(24,25)26)20-16(8-9-31-20)19(14)18(29)12-28/h4-7,10,18,28-29H,8-9,11-12H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate has a molecular weight of 469.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is sourced from PubChem (CID 168825647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).