5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide

C20H20BrNO3 — CID 110279904

IUPAC5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(C(O)CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H20BrNO3/c1-12(2)13-3-5-14(6-4-13)17(23)11-22-20(24)19-10-15-9-16(21)7-8-18(15)25-19/h3-10,12,17,23H,11H2,1-2H3,(H,22,24)
InChIKeyFKUOJOULKVEMRO-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.78
Rot. Bonds5

About 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide

5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 110279904) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID110279904
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(C(O)CNC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIInChI=1S/C20H20BrNO3/c1-12(2)13-3-5-14(6-4-13)17(23)11-22-20(24)19-10-15-9-16(21)7-8-18(15)25-19/h3-10,12,17,23H,11H2,1-2H3,(H,22,24)
InChIKeyFKUOJOULKVEMRO-UHFFFAOYSA-N
XLogP4.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 120830399
5-bromo-N-[2-(methylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 120830398
5-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-benzofuran-2-carboxamide
CID 111425569
N-(3-aminobutyl)-5-bromo-1-benzofuran-2-carboxamide;hydrochloride
CID 119494957
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 49089493
5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
5-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55798246
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide (CID 110279904) is 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide is CC(C)c1ccc(C(O)CNC(=O)c2cc3cc(Br)ccc3o2)cc1.
What is the InChIKey of 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is FKUOJOULKVEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-12(2)13-3-5-14(6-4-13)17(23)11-22-20(24)19-10-15-9-16(21)7-8-18(15)25-19/h3-10,12,17,23H,11H2,1-2H3,(H,22,24).
What are the key properties of 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide?
5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 402.29 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110279904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).