2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid

C20H18O4 — CID 54281301

IUPAC2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1cc(C(=O)c2ccc(C)cc2)c2occc2c1
InChIInChI=1S/C20H18O4/c1-3-16(20(22)23)15-10-14-8-9-24-19(14)17(11-15)18(21)13-6-4-12(2)5-7-13/h4-11,16H,3H2,1-2H3,(H,22,23)
InChIKeyRQYSNSWPQMQLFN-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.55
Rot. Bonds5

About 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid

2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid (PubChem CID 54281301) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid
PubChem CID54281301
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid
SMILESCCC(C(=O)O)c1cc(C(=O)c2ccc(C)cc2)c2occc2c1
InChIInChI=1S/C20H18O4/c1-3-16(20(22)23)15-10-14-8-9-24-19(14)17(11-15)18(21)13-6-4-12(2)5-7-13/h4-11,16H,3H2,1-2H3,(H,22,23)
InChIKeyRQYSNSWPQMQLFN-UHFFFAOYSA-N
XLogP4.55
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid?
The IUPAC name of 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid (CID 54281301) is 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid.
What is the SMILES notation for 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid?
The canonical SMILES for 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid is CCC(C(=O)O)c1cc(C(=O)c2ccc(C)cc2)c2occc2c1.
What is the InChIKey of 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid?
The InChIKey is RQYSNSWPQMQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-16(20(22)23)15-10-14-8-9-24-19(14)17(11-15)18(21)13-6-4-12(2)5-7-13/h4-11,16H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid?
2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid has a molecular weight of 322.36 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methylbenzoyl)-1-benzofuran-5-yl]butanoic acid is sourced from PubChem (CID 54281301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).