7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid

C17H22O3 — CID 114359048

IUPAC7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
SMILESCCC(C)c1cccc2c(C(C)(C)C)c(C(=O)O)oc12
InChIInChI=1S/C17H22O3/c1-6-10(2)11-8-7-9-12-13(17(3,4)5)15(16(18)19)20-14(11)12/h7-10H,6H2,1-5H3,(H,18,19)
InChIKeyIHMJOSFHRZNPSI-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.94
Rot. Bonds3

About 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid

7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid (PubChem CID 114359048) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
PubChem CID114359048
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
SMILESCCC(C)c1cccc2c(C(C)(C)C)c(C(=O)O)oc12
InChIInChI=1S/C17H22O3/c1-6-10(2)11-8-7-9-12-13(17(3,4)5)15(16(18)19)20-14(11)12/h7-10H,6H2,1-5H3,(H,18,19)
InChIKeyIHMJOSFHRZNPSI-UHFFFAOYSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
CID 81037273
4-[(2S)-butan-2-yl]dibenzofuran
CID 142504734
3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
CID 55068543
1-(7-butan-2-yl-1-benzofuran-2-yl)ethanone
CID 14468441
N-[2-(7-butan-2-yl-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049926
N-[2-[(2S)-butan-2-yl]phenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344832
(5-butan-2-ylnaphthalen-1-yl) tert-butyl carbonate
CID 58078988
2-butan-2-ylaniline;4-methylbenzoic acid
CID 142993926
2-butan-2-yl-6-carbamoylbenzoic acid
CID 174916256
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620735

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid (CID 114359048) is 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid is CCC(C)c1cccc2c(C(C)(C)C)c(C(=O)O)oc12.
What is the InChIKey of 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IHMJOSFHRZNPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-6-10(2)11-8-7-9-12-13(17(3,4)5)15(16(18)19)20-14(11)12/h7-10H,6H2,1-5H3,(H,18,19).
What are the key properties of 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid?
7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).