2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid

C18H16O3 — CID 21319886

IUPAC2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1cccc2c(-c3ccccc3)coc12
InChIInChI=1S/C18H16O3/c1-18(2,17(19)20)15-10-6-9-13-14(11-21-16(13)15)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)
InChIKeyLWPAALZFRCSQFW-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.46
Rot. Bonds3

About 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid

2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid (PubChem CID 21319886) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid
PubChem CID21319886
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid
SMILESCC(C)(C(=O)O)c1cccc2c(-c3ccccc3)coc12
InChIInChI=1S/C18H16O3/c1-18(2,17(19)20)15-10-6-9-13-14(11-21-16(13)15)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20)
InChIKeyLWPAALZFRCSQFW-UHFFFAOYSA-N
XLogP4.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-fluoro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117123001
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
1-hydroxy-1-[2-(3-phenyl-1-benzofuran-7-yl)ethyl]urea
CID 19757406
3-phenyl-1-benzofuran-7-carbonitrile
CID 21319918
2-methyl-2-(3-phenyl-4-pyridinyl)propanoic acid
CID 115008847
2-[3-[4-(dimethylamino)phenyl]-1-benzofuran-7-yl]acetic acid
CID 21447391
2-[2-(3-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 39232932
2-[3-(4-methylsulfonylphenyl)-1-benzofuran-7-yl]acetic acid
CID 21447369
7-chloro-3-(4-chlorophenyl)-1-benzofuran
CID 621780
2-methyl-2-(3-methyl-1-benzothiophen-7-yl)propanoic acid
CID 117205358
2-methyl-2-(2-methyl-1-benzofuran-4-yl)propanoic acid
CID 117204322
sodium;2-(2-fluorophenyl)-2-methylpropanoic acid;hydride
CID 173208060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid (CID 21319886) is 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid is CC(C)(C(=O)O)c1cccc2c(-c3ccccc3)coc12.
What is the InChIKey of 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid?
The InChIKey is LWPAALZFRCSQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-18(2,17(19)20)15-10-6-9-13-14(11-21-16(13)15)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid?
2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenyl-1-benzofuran-7-yl)propanoic acid is sourced from PubChem (CID 21319886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).