2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid

C18H14O5 — CID 755497

IUPAC2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid
SMILESCc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1
InChIInChI=1S/C18H14O5/c1-11-2-4-12(5-3-11)18(21)15-9-23-16-7-6-13(8-14(15)16)22-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyLJKJPOGCAPVQOX-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.44
Rot. Bonds5

About 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid

2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid (PubChem CID 755497) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid
PubChem CID755497
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid
SMILESCc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1
InChIInChI=1S/C18H14O5/c1-11-2-4-12(5-3-11)18(21)15-9-23-16-7-6-13(8-14(15)16)22-10-17(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyLJKJPOGCAPVQOX-UHFFFAOYSA-N
XLogP3.44
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid (CID 755497) is 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid is Cc1ccc(C(=O)c2coc3ccc(OCC(=O)O)cc23)cc1.
What is the InChIKey of 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid?
The InChIKey is LJKJPOGCAPVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-11-2-4-12(5-3-11)18(21)15-9-23-16-7-6-13(8-14(15)16)22-10-17(19)20/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid?
2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid has a molecular weight of 310.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylbenzoyl)-1-benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 755497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).