2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid

C16H11BrO3 — CID 71266573

IUPAC2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cccc2c(C(=O)O)c(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C16H11BrO3/c1-9-3-2-4-12-13(16(18)19)15(20-14(9)12)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,18,19)
InChIKeyITANUPZXVXODBD-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.87
Rot. Bonds2

About 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid

2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 71266573) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid
PubChem CID71266573
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cccc2c(C(=O)O)c(-c3ccc(Br)cc3)oc12
InChIInChI=1S/C16H11BrO3/c1-9-3-2-4-12-13(16(18)19)15(20-14(9)12)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,18,19)
InChIKeyITANUPZXVXODBD-UHFFFAOYSA-N
XLogP4.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid (CID 71266573) is 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid is Cc1cccc2c(C(=O)O)c(-c3ccc(Br)cc3)oc12.
What is the InChIKey of 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is ITANUPZXVXODBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-9-3-2-4-12-13(16(18)19)15(20-14(9)12)10-5-7-11(17)8-6-10/h2-8H,1H3,(H,18,19).
What are the key properties of 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid?
2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 71266573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).