5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

C18H17FO4 — CID 166242316

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(O)c1ccc(-c2ccc3c(c2)CC(C(=O)O)O3)c(F)c1
InChIInChI=1S/C18H17FO4/c1-18(2,22)12-4-5-13(14(19)9-12)10-3-6-15-11(7-10)8-16(23-15)17(20)21/h3-7,9,16,22H,8H2,1-2H3,(H,20,21)
InChIKeyMWWACSRXMWJCEV-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.11
Rot. Bonds3

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 166242316) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID166242316
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCC(C)(O)c1ccc(-c2ccc3c(c2)CC(C(=O)O)O3)c(F)c1
InChIInChI=1S/C18H17FO4/c1-18(2,22)12-4-5-13(14(19)9-12)10-3-6-15-11(7-10)8-16(23-15)17(20)21/h3-7,9,16,22H,8H2,1-2H3,(H,20,21)
InChIKeyMWWACSRXMWJCEV-UHFFFAOYSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 166242316) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is CC(C)(O)c1ccc(-c2ccc3c(c2)CC(C(=O)O)O3)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is MWWACSRXMWJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-18(2,22)12-4-5-13(14(19)9-12)10-3-6-15-11(7-10)8-16(23-15)17(20)21/h3-7,9,16,22H,8H2,1-2H3,(H,20,21).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 316.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 166242316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).