3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid

C23H17ClO4 — CID 162514477

IUPAC3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClO4/c1-13-11-18(23(25)26)21-19(12-13)28-22(15-5-9-17(27-2)10-6-15)20(21)14-3-7-16(24)8-4-14/h3-12H,1-2H3,(H,25,26)
InChIKeyVHDMHHWJRFHYRZ-UHFFFAOYSA-N
MW392.84 g/mol
LogP6.44
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid

3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid (PubChem CID 162514477) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
PubChem CID162514477
Molecular FormulaC23H17ClO4
Molecular Weight392.84 g/mol
Exact Mass392.08
IUPAC Name3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClO4/c1-13-11-18(23(25)26)21-19(12-13)28-22(15-5-9-17(27-2)10-6-15)20(21)14-3-7-16(24)8-4-14/h3-12H,1-2H3,(H,25,26)
InChIKeyVHDMHHWJRFHYRZ-UHFFFAOYSA-N
XLogP6.44
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid (CID 162514477) is 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid is COc1ccc(-c2oc3cc(C)cc(C(=O)O)c3c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
The InChIKey is VHDMHHWJRFHYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-13-11-18(23(25)26)21-19(12-13)28-22(15-5-9-17(27-2)10-6-15)20(21)14-3-7-16(24)8-4-14/h3-12H,1-2H3,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid?
3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid has a molecular weight of 392.84 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 162514477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).