9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid

C17H15BrO3 — CID 114359118

IUPAC9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)oc2c(Br)c3ccccc3cc12
InChIInChI=1S/C17H15BrO3/c1-9(2)7-12-13-8-10-5-3-4-6-11(10)14(18)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyOTHXCTGYANZVBS-UHFFFAOYSA-N
MW347.21 g/mol
LogP5.25
Rot. Bonds3

About 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid

9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid (PubChem CID 114359118) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid
PubChem CID114359118
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)oc2c(Br)c3ccccc3cc12
InChIInChI=1S/C17H15BrO3/c1-9(2)7-12-13-8-10-5-3-4-6-11(10)14(18)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyOTHXCTGYANZVBS-UHFFFAOYSA-N
XLogP5.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.21
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
CID 114359106
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 114359173
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 113443722
7-(2-methylpropyl)-4-[7-(2-methylpropyl)benzo[a]anthracen-4-yl]benzo[a]anthracene
CID 123766662
3-aminobenzo[g][1]benzofuran-2-carboxylic acid
CID 174973228
3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
CID 15324757
5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359150
1-(9-bromobenzo[f][1]benzofuran-2-yl)-2,2-dimethylpropan-1-ol
CID 65439182
10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
CID 158614855
1-(9-bromobenzo[f][1]benzofuran-2-yl)butan-1-amine
CID 65440802
calcium;4-bromo-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173370957

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid?
The IUPAC name of 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid (CID 114359118) is 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid?
The canonical SMILES for 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid is CC(C)Cc1c(C(=O)O)oc2c(Br)c3ccccc3cc12.
What is the InChIKey of 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid?
The InChIKey is OTHXCTGYANZVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-9(2)7-12-13-8-10-5-3-4-6-11(10)14(18)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid?
9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).