2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid

C13H16O3 — CID 117314266

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H16O3/c1-8(12(14)15)10-6-4-5-9-7-13(2,3)16-11(9)10/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyVURPEXRSZKJNRO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.59
Rot. Bonds2

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid (PubChem CID 117314266) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
PubChem CID117314266
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C13H16O3/c1-8(12(14)15)10-6-4-5-9-7-13(2,3)16-11(9)10/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyVURPEXRSZKJNRO-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-[formyl(methyl)amino]acetic acid
CID 64508159
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64509512
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
2-acetamido-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 64509475
3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propanoic acid
CID 117376381
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-propan-2-ylurea
CID 134105455
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid (CID 117314266) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid is CC(C(=O)O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid?
The InChIKey is VURPEXRSZKJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(12(14)15)10-6-4-5-9-7-13(2,3)16-11(9)10/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid is sourced from PubChem (CID 117314266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).