4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid

C20H14O4 — CID 45482681

IUPAC4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid
SMILESCc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1
InChIInChI=1S/C20H14O4/c1-12-2-8-18(24-12)15-7-9-19-16(10-15)17(11-23-19)13-3-5-14(6-4-13)20(21)22/h2-11H,1H3,(H,21,22)
InChIKeyHTETYXGBZGVYRM-UHFFFAOYSA-N
MW318.33 g/mol
LogP5.37
Rot. Bonds3

About 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid

4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid (PubChem CID 45482681) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid
PubChem CID45482681
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid
SMILESCc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1
InChIInChI=1S/C20H14O4/c1-12-2-8-18(24-12)15-7-9-19-16(10-15)17(11-23-19)13-3-5-14(6-4-13)20(21)22/h2-11H,1H3,(H,21,22)
InChIKeyHTETYXGBZGVYRM-UHFFFAOYSA-N
XLogP5.37
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid (CID 45482681) is 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid is Cc1ccc(-c2ccc3occ(-c4ccc(C(=O)O)cc4)c3c2)o1.
What is the InChIKey of 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid?
The InChIKey is HTETYXGBZGVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c1-12-2-8-18(24-12)15-7-9-19-16(10-15)17(11-23-19)13-3-5-14(6-4-13)20(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid?
4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methylfuran-2-yl)-1-benzofuran-3-yl]benzoic acid is sourced from PubChem (CID 45482681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).