2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid

C20H20O3 — CID 155329337

IUPAC2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(CC(=O)O)ccc3o2)c1
InChIInChI=1S/C20H20O3/c1-20(2,3)16-6-4-5-14(11-16)18-12-15-9-13(10-19(21)22)7-8-17(15)23-18/h4-9,11-12H,10H2,1-3H3,(H,21,22)
InChIKeyWSVICOXPZMMORR-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.02
Rot. Bonds3

About 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid

2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid (PubChem CID 155329337) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid
PubChem CID155329337
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid
SMILESCC(C)(C)c1cccc(-c2cc3cc(CC(=O)O)ccc3o2)c1
InChIInChI=1S/C20H20O3/c1-20(2,3)16-6-4-5-14(11-16)18-12-15-9-13(10-19(21)22)7-8-17(15)23-18/h4-9,11-12H,10H2,1-3H3,(H,21,22)
InChIKeyWSVICOXPZMMORR-UHFFFAOYSA-N
XLogP5.02
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid (CID 155329337) is 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid is CC(C)(C)c1cccc(-c2cc3cc(CC(=O)O)ccc3o2)c1.
What is the InChIKey of 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid?
The InChIKey is WSVICOXPZMMORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2,3)16-6-4-5-14(11-16)18-12-15-9-13(10-19(21)22)7-8-17(15)23-18/h4-9,11-12H,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid?
2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid has a molecular weight of 308.38 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylphenyl)-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 155329337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).