3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid

C13H13ClO3 — CID 178121475

IUPAC3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)oc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClO3/c1-13(2,3)10-8-5-4-7(14)6-9(8)17-11(10)12(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyVWFBYXYBLYGESG-UHFFFAOYSA-N
MW252.70 g/mol
LogP4.08
Rot. Bonds1

About 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid

3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid (PubChem CID 178121475) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
PubChem CID178121475
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)oc2cc(Cl)ccc12
InChIInChI=1S/C13H13ClO3/c1-13(2,3)10-8-5-4-7(14)6-9(8)17-11(10)12(15)16/h4-6H,1-3H3,(H,15,16)
InChIKeyVWFBYXYBLYGESG-UHFFFAOYSA-N
XLogP4.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-1-benzofuran-2-carboxylic acid
CID 124505874
5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
CID 175774067
3-tert-butyl-4,7-difluoro-1-benzofuran-2-carboxylic acid
CID 114359140
3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
CID 55068543
3-chloro-6-iodo-1-benzofuran-2-carboxylic acid
CID 135184023
ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
CID 63487844
5-chloro-3-(4-methylphenyl)-2-benzofuran-1-carboxylic acid
CID 67797689
3-(7-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043724
2,6-dichloro-3-methyl-1-benzofuran
CID 151191447
3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
CID 175773994

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid (CID 178121475) is 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid is CC(C)(C)c1c(C(=O)O)oc2cc(Cl)ccc12.
What is the InChIKey of 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid?
The InChIKey is VWFBYXYBLYGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-13(2,3)10-8-5-4-7(14)6-9(8)17-11(10)12(15)16/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid?
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 178121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).