5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C17H16FNO5 — CID 119221984

IUPAC5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2Cc3cccc(F)c3O2)cc1C(=O)O
InChIInChI=1S/C17H16FNO5/c1-9-12(17(21)22)7-11(23-9)8-19(2)16(20)14-6-10-4-3-5-13(18)15(10)24-14/h3-5,7,14H,6,8H2,1-2H3,(H,21,22)
InChIKeyDDFHBYRHMSWDPS-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.39
Rot. Bonds4

About 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221984) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221984
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2Cc3cccc(F)c3O2)cc1C(=O)O
InChIInChI=1S/C17H16FNO5/c1-9-12(17(21)22)7-11(23-9)8-19(2)16(20)14-6-10-4-3-5-13(18)15(10)24-14/h3-5,7,14H,6,8H2,1-2H3,(H,21,22)
InChIKeyDDFHBYRHMSWDPS-UHFFFAOYSA-N
XLogP2.39
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221984) is 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C2Cc3cccc(F)c3O2)cc1C(=O)O.
What is the InChIKey of 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is DDFHBYRHMSWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c1-9-12(17(21)22)7-11(23-9)8-19(2)16(20)14-6-10-4-3-5-13(18)15(10)24-14/h3-5,7,14H,6,8H2,1-2H3,(H,21,22).
What are the key properties of 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 333.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).