3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C17H16FNO4 — CID 42649147

IUPAC3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1cc(F)ccc1C
InChIInChI=1S/C17H16FNO4/c1-9-4-5-10(18)8-12(9)19-16-11-6-7-13(21-2)15(22-3)14(11)17(20)23-16/h4-8,16,19H,1-3H3
InChIKeyBKWPJRLCYNIOLQ-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.43
Rot. Bonds4

About 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 42649147) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID42649147
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1cc(F)ccc1C
InChIInChI=1S/C17H16FNO4/c1-9-4-5-10(18)8-12(9)19-16-11-6-7-13(21-2)15(22-3)14(11)17(20)23-16/h4-8,16,19H,1-3H3
InChIKeyBKWPJRLCYNIOLQ-UHFFFAOYSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 42649147) is 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1cc(F)ccc1C.
What is the InChIKey of 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is BKWPJRLCYNIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-9-4-5-10(18)8-12(9)19-16-11-6-7-13(21-2)15(22-3)14(11)17(20)23-16/h4-8,16,19H,1-3H3.
What are the key properties of 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 317.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 42649147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).