7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid

C17H20O3 — CID 114359057

IUPAC7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c2oc(C(=O)O)c(C3CC3)c12
InChIInChI=1S/C17H20O3/c1-9-5-8-11(17(2,3)4)14-12(9)13(10-6-7-10)15(20-14)16(18)19/h5,8,10H,6-7H2,1-4H3,(H,18,19)
InChIKeyQUKHFYDZXYECFI-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.61
Rot. Bonds2

About 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid

7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 114359057) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid
PubChem CID114359057
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c2oc(C(=O)O)c(C3CC3)c12
InChIInChI=1S/C17H20O3/c1-9-5-8-11(17(2,3)4)14-12(9)13(10-6-7-10)15(20-14)16(18)19/h5,8,10H,6-7H2,1-4H3,(H,18,19)
InChIKeyQUKHFYDZXYECFI-UHFFFAOYSA-N
XLogP4.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid (CID 114359057) is 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid is Cc1ccc(C(C)(C)C)c2oc(C(=O)O)c(C3CC3)c12.
What is the InChIKey of 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is QUKHFYDZXYECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-9-5-8-11(17(2,3)4)14-12(9)13(10-6-7-10)15(20-14)16(18)19/h5,8,10H,6-7H2,1-4H3,(H,18,19).
What are the key properties of 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid?
7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-cyclopropyl-4-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).