4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

C20H20FNO5 — CID 59560411

IUPAC4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C20H20FNO5/c1-20(2)10-14-16(7-11(19(24)25)8-17(14)27-20)26-12-5-6-13(15(21)9-12)18(23)22(3)4/h5-9H,10H2,1-4H3,(H,24,25)
InChIKeyOXXPXSWXXALEHJ-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.73
Rot. Bonds4

About 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (PubChem CID 59560411) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
PubChem CID59560411
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C20H20FNO5/c1-20(2)10-14-16(7-11(19(24)25)8-17(14)27-20)26-12-5-6-13(15(21)9-12)18(23)22(3)4/h5-9H,10H2,1-4H3,(H,24,25)
InChIKeyOXXPXSWXXALEHJ-UHFFFAOYSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (CID 59560411) is 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is CN(C)C(=O)c1ccc(Oc2cc(C(=O)O)cc3c2CC(C)(C)O3)cc1F.
What is the InChIKey of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The InChIKey is OXXPXSWXXALEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-20(2)10-14-16(7-11(19(24)25)8-17(14)27-20)26-12-5-6-13(15(21)9-12)18(23)22(3)4/h5-9H,10H2,1-4H3,(H,24,25).
What are the key properties of 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid has a molecular weight of 373.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 59560411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).