2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid

C21H22O5 — CID 22228621

IUPAC2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)coc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H22O5/c1-11(2)16-9-15(5-6-18(16)22)26-20-12(3)7-17-14(8-19(23)24)10-25-21(17)13(20)4/h5-7,9-11,22H,8H2,1-4H3,(H,23,24)
InChIKeyXGIXEBKNKXHCMD-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.30
Rot. Bonds5

About 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid

2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid (PubChem CID 22228621) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid
PubChem CID22228621
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)coc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H22O5/c1-11(2)16-9-15(5-6-18(16)22)26-20-12(3)7-17-14(8-19(23)24)10-25-21(17)13(20)4/h5-7,9-11,22H,8H2,1-4H3,(H,23,24)
InChIKeyXGIXEBKNKXHCMD-UHFFFAOYSA-N
XLogP5.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid (CID 22228621) is 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid is Cc1cc2c(CC(=O)O)coc2c(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid?
The InChIKey is XGIXEBKNKXHCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-11(2)16-9-15(5-6-18(16)22)26-20-12(3)7-17-14(8-19(23)24)10-25-21(17)13(20)4/h5-7,9-11,22H,8H2,1-4H3,(H,23,24).
What are the key properties of 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid?
2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid has a molecular weight of 354.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 22228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).