5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid

C23H18O4 — CID 988865

IUPAC5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
SMILESCc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1
InChIInChI=1S/C23H18O4/c1-15-7-9-16(10-8-15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,25)
InChIKeyIRYJBRNMAZHVOH-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.69
Rot. Bonds5

About 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid

5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid (PubChem CID 988865) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
PubChem CID988865
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid
SMILESCc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1
InChIInChI=1S/C23H18O4/c1-15-7-9-16(10-8-15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,25)
InChIKeyIRYJBRNMAZHVOH-UHFFFAOYSA-N
XLogP5.69
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid (CID 988865) is 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid is Cc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
The InChIKey is IRYJBRNMAZHVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-15-7-9-16(10-8-15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid?
5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methoxy]-2-phenyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 988865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).