4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

C14H14Br2O4 — CID 114359173

IUPAC4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCOc1cc(Br)c2oc(C(=O)O)c(CC(C)C)c2c1Br
InChIInChI=1S/C14H14Br2O4/c1-6(2)4-7-10-11(16)9(19-3)5-8(15)13(10)20-12(7)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyJHQJZVAKYJVGDO-UHFFFAOYSA-N
MW406.07 g/mol
LogP4.86
Rot. Bonds4

About 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 114359173) has the molecular formula C14H14Br2O4 and a molecular weight of 406.07 g/mol. Its IUPAC name is 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
PubChem CID114359173
Molecular FormulaC14H14Br2O4
Molecular Weight406.07 g/mol
Exact Mass403.93
IUPAC Name4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCOc1cc(Br)c2oc(C(=O)O)c(CC(C)C)c2c1Br
InChIInChI=1S/C14H14Br2O4/c1-6(2)4-7-10-11(16)9(19-3)5-8(15)13(10)20-12(7)14(17)18/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeyJHQJZVAKYJVGDO-UHFFFAOYSA-N
XLogP4.86
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377515
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 79415328
N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843203
5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 113443722
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
CID 114377505
(4,7-dibromo-5-methoxy-3-methyl-1-benzofuran-2-yl)methanamine
CID 81047451
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)propan-1-ol
CID 79415822
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359150
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (CID 114359173) is 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is COc1cc(Br)c2oc(C(=O)O)c(CC(C)C)c2c1Br.
What is the InChIKey of 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is JHQJZVAKYJVGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2O4/c1-6(2)4-7-10-11(16)9(19-3)5-8(15)13(10)20-12(7)14(17)18/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 406.07 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).