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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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).