2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid

C17H18BrNO4 — CID 120515414

IUPAC2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCc1cc(Br)c2oc(C(=O)N3CCC(CC(=O)O)CC3)cc2c1
InChIInChI=1S/C17H18BrNO4/c1-10-6-12-9-14(23-16(12)13(18)7-10)17(22)19-4-2-11(3-5-19)8-15(20)21/h6-7,9,11H,2-5,8H2,1H3,(H,20,21)
InChIKeyQKAKWLFOIUDMNN-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.83
Rot. Bonds3

About 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid

2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 120515414) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID120515414
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCc1cc(Br)c2oc(C(=O)N3CCC(CC(=O)O)CC3)cc2c1
InChIInChI=1S/C17H18BrNO4/c1-10-6-12-9-14(23-16(12)13(18)7-10)17(22)19-4-2-11(3-5-19)8-15(20)21/h6-7,9,11H,2-5,8H2,1H3,(H,20,21)
InChIKeyQKAKWLFOIUDMNN-UHFFFAOYSA-N
XLogP3.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid (CID 120515414) is 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid is Cc1cc(Br)c2oc(C(=O)N3CCC(CC(=O)O)CC3)cc2c1.
What is the InChIKey of 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is QKAKWLFOIUDMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-10-6-12-9-14(23-16(12)13(18)7-10)17(22)19-4-2-11(3-5-19)8-15(20)21/h6-7,9,11H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 380.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-bromo-5-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 120515414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).