tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate

C23H24ClFN2O5 — CID 163898378

IUPACtert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(Cl)c2o1
InChIInChI=1S/C23H24ClFN2O5/c1-23(2,3)32-22(30)27-12-16-9-15-8-14(11-18(24)20(15)31-16)13-4-5-19(25)17(10-13)21(29)26-6-7-28/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQHRGTYZGYCZKBP-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 163898378) has the molecular formula C23H24ClFN2O5 and a molecular weight of 462.91 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
PubChem CID163898378
Molecular FormulaC23H24ClFN2O5
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC Nametert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(Cl)c2o1
InChIInChI=1S/C23H24ClFN2O5/c1-23(2,3)32-22(30)27-12-16-9-15-8-14(11-18(24)20(15)31-16)13-4-5-19(25)17(10-13)21(29)26-6-7-28/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyQHRGTYZGYCZKBP-UHFFFAOYSA-N
XLogP4.64
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 146887038
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
5-(4-chlorophenyl)-N-(2-hydroxyethyl)-2-methylfuran-3-carboxamide
CID 16651453
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
2-fluoro-N-(2-hydroxyethyl)-5-methylbenzamide
CID 62511184
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 129047852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate (CID 163898378) is tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(Cl)c2o1.
What is the InChIKey of tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is QHRGTYZGYCZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O5/c1-23(2,3)32-22(30)27-12-16-9-15-8-14(11-18(24)20(15)31-16)13-4-5-19(25)17(10-13)21(29)26-6-7-28/h4-5,8-11,28H,6-7,12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 462.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 163898378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).