7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid

C14H15BrO3 — CID 63487844

IUPAC7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(Br)c2oc(C(=O)O)c(C(C)(C)C)c2c1
InChIInChI=1S/C14H15BrO3/c1-7-5-8-10(14(2,3)4)12(13(16)17)18-11(8)9(15)6-7/h5-6H,1-4H3,(H,16,17)
InChIKeyAMXADBJOAFKSGS-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.50
Rot. Bonds1

About 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid

7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 63487844) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
PubChem CID63487844
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(Br)c2oc(C(=O)O)c(C(C)(C)C)c2c1
InChIInChI=1S/C14H15BrO3/c1-7-5-8-10(14(2,3)4)12(13(16)17)18-11(8)9(15)6-7/h5-6H,1-4H3,(H,16,17)
InChIKeyAMXADBJOAFKSGS-UHFFFAOYSA-N
XLogP4.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
CID 55068543
1-(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 43155099
7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
CID 114359048
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
CID 178121475
1-(7-bromo-5-methyl-1-benzofuran-2-yl)-2,2-dimethylpropan-1-ol
CID 65441066
5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359150
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid (CID 63487844) is 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid is Cc1cc(Br)c2oc(C(=O)O)c(C(C)(C)C)c2c1.
What is the InChIKey of 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is AMXADBJOAFKSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-7-5-8-10(14(2,3)4)12(13(16)17)18-11(8)9(15)6-7/h5-6H,1-4H3,(H,16,17).
What are the key properties of 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid?
7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 311.18 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 63487844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).