5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid

C12H10Br2O3 — CID 114359150

IUPAC5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Br)cc(Br)cc12
InChIInChI=1S/C12H10Br2O3/c1-2-3-7-8-4-6(13)5-9(14)10(8)17-11(7)12(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyGPHFYUZXJORVGW-UHFFFAOYSA-N
MW362.02 g/mol
LogP4.61
Rot. Bonds3

About 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid

5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid (PubChem CID 114359150) has the molecular formula C12H10Br2O3 and a molecular weight of 362.02 g/mol. Its IUPAC name is 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
PubChem CID114359150
Molecular FormulaC12H10Br2O3
Molecular Weight362.02 g/mol
Exact Mass359.90
IUPAC Name5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Br)cc(Br)cc12
InChIInChI=1S/C12H10Br2O3/c1-2-3-7-8-4-6(13)5-9(14)10(8)17-11(7)12(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyGPHFYUZXJORVGW-UHFFFAOYSA-N
XLogP4.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359144
4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 63487677
7-propoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 114358931
5-phenyl-3-propyl-1-benzofuran-2-carboxylic acid
CID 62381402
5-methoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 104708339
7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
CID 63487844
1-(5,7-dibromo-1-benzofuran-2-yl)propan-1-one
CID 15350193
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 114359173
9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid
CID 114359118
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114359108
6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
CID 58298033

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid (CID 114359150) is 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid is CCCc1c(C(=O)O)oc2c(Br)cc(Br)cc12.
What is the InChIKey of 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid?
The InChIKey is GPHFYUZXJORVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2O3/c1-2-3-7-8-4-6(13)5-9(14)10(8)17-11(7)12(15)16/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid?
5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid has a molecular weight of 362.02 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).