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

C17H16BrNO5 — CID 120522949

IUPAC5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2COc3ccc(Br)cc32)cc1C(=O)O
InChIInChI=1S/C17H16BrNO5/c1-9-12(17(21)22)6-11(24-9)7-19(2)16(20)14-8-23-15-4-3-10(18)5-13(14)15/h3-6,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyMMNAOGWVKQOYKI-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.18
Rot. Bonds4

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

5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 120522949) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID120522949
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C2COc3ccc(Br)cc32)cc1C(=O)O
InChIInChI=1S/C17H16BrNO5/c1-9-12(17(21)22)6-11(24-9)7-19(2)16(20)14-8-23-15-4-3-10(18)5-13(14)15/h3-6,14H,7-8H2,1-2H3,(H,21,22)
InChIKeyMMNAOGWVKQOYKI-UHFFFAOYSA-N
XLogP3.18
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 120522949) is 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C2COc3ccc(Br)cc32)cc1C(=O)O.
What is the InChIKey of 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is MMNAOGWVKQOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-9-12(17(21)22)6-11(24-9)7-19(2)16(20)14-8-23-15-4-3-10(18)5-13(14)15/h3-6,14H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 120522949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).