6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C20H17FO5 — CID 149158318

IUPAC6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C
InChIInChI=1S/C20H17FO5/c1-10(2)25-16-9-15-17(8-14(16)11(3)22)26-19(18(15)20(23)24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24)
InChIKeyFRAZHJQZVPEIHW-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.93
Rot. Bonds5

About 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 149158318) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
PubChem CID149158318
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
SMILESCC(=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C
InChIInChI=1S/C20H17FO5/c1-10(2)25-16-9-15-17(8-14(16)11(3)22)26-19(18(15)20(23)24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24)
InChIKeyFRAZHJQZVPEIHW-UHFFFAOYSA-N
XLogP4.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 149158318) is 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is CC(=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1OC(C)C.
What is the InChIKey of 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
The InChIKey is FRAZHJQZVPEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-10(2)25-16-9-15-17(8-14(16)11(3)22)26-19(18(15)20(23)24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,23,24).
What are the key properties of 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?
6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 356.35 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 149158318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).