2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid

C13H12BrNO5 — CID 79457540

IUPAC2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO5/c14-9-3-1-2-8-6-10(20-12(8)9)13(18)15-4-5-19-7-11(16)17/h1-3,6H,4-5,7H2,(H,15,18)(H,16,17)
InChIKeyBSHMPSKQZXAPIX-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.03
Rot. Bonds6

About 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid

2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid (PubChem CID 79457540) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
PubChem CID79457540
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO5/c14-9-3-1-2-8-6-10(20-12(8)9)13(18)15-4-5-19-7-11(16)17/h1-3,6H,4-5,7H2,(H,15,18)(H,16,17)
InChIKeyBSHMPSKQZXAPIX-UHFFFAOYSA-N
XLogP2.03
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-bromo-N-[2-(2-methoxyethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 82993657
N-benzyl-7-bromo-1-benzofuran-2-carboxamide
CID 38885383
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832339
7-bromo-N-[2-(propylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55100770
7-bromo-N-[3-(furan-2-ylmethoxy)propyl]-1-benzofuran-2-carboxamide
CID 86989821
7-bromo-N-[2-(cyclopropylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62663828
2-[2-[(5-chlorofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79468837
7-bromo-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 38930964
7-bromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 47031357
N-[(4-aminophenyl)methyl]-7-bromo-1-benzofuran-2-carboxamide
CID 116650020
7-bromo-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914484
7-bromo-N-[(5-chlorothiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 46460415

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid (CID 79457540) is 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid is O=C(O)COCCNC(=O)c1cc2cccc(Br)c2o1.
What is the InChIKey of 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is BSHMPSKQZXAPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-9-3-1-2-8-6-10(20-12(8)9)13(18)15-4-5-19-7-11(16)17/h1-3,6H,4-5,7H2,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 342.15 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-bromo-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79457540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).