2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid

C21H20O5 — CID 13336510

IUPAC2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(24)14-9-10-17(13(3)12(14)2)25-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23)
InChIKeyFPDSEZGKDABAJL-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid

2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid (PubChem CID 13336510) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid
PubChem CID13336510
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(24)14-9-10-17(13(3)12(14)2)25-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23)
InChIKeyFPDSEZGKDABAJL-UHFFFAOYSA-N
XLogP4.31
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid (CID 13336510) is 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid is CCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid?
The InChIKey is FPDSEZGKDABAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(24)14-9-10-17(13(3)12(14)2)25-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid?
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid is sourced from PubChem (CID 13336510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).