3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid

C16H14O3 — CID 138523708

IUPAC3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
SMILESCC1(c2ccccc2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H14O3/c1-16(12-5-3-2-4-6-12)10-19-14-8-7-11(15(17)18)9-13(14)16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyXXWXJNPGIWRMCE-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.08
Rot. Bonds2

About 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid

3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid (PubChem CID 138523708) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
PubChem CID138523708
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
SMILESCC1(c2ccccc2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H14O3/c1-16(12-5-3-2-4-6-12)10-19-14-8-7-11(15(17)18)9-13(14)16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyXXWXJNPGIWRMCE-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid (CID 138523708) is 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid is CC1(c2ccccc2)COc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid?
The InChIKey is XXWXJNPGIWRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-16(12-5-3-2-4-6-12)10-19-14-8-7-11(15(17)18)9-13(14)16/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid?
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 138523708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).