5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

C17H16BrNO3 — CID 138618739

IUPAC5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cc(Br)cc2c1OC(CO)C2c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19-17(21)13-8-11(18)7-12-15(10-5-3-2-4-6-10)14(9-20)22-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)/i1D3
InChIKeyAGUNUNCFQATLDH-FIBGUPNXSA-N
MW365.24 g/mol
LogP2.69
Rot. Bonds4

About 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 138618739) has the molecular formula C17H16BrNO3 and a molecular weight of 365.24 g/mol. Its IUPAC name is 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID138618739
Molecular FormulaC17H16BrNO3
Molecular Weight365.24 g/mol
Exact Mass364.05
IUPAC Name5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cc(Br)cc2c1OC(CO)C2c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19-17(21)13-8-11(18)7-12-15(10-5-3-2-4-6-10)14(9-20)22-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)/i1D3
InChIKeyAGUNUNCFQATLDH-FIBGUPNXSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide (CID 138618739) is 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide is [2H]C([2H])([2H])NC(=O)c1cc(Br)cc2c1OC(CO)C2c1ccccc1.
What is the InChIKey of 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is AGUNUNCFQATLDH-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19-17(21)13-8-11(18)7-12-15(10-5-3-2-4-6-10)14(9-20)22-16(12)13/h2-8,14-15,20H,9H2,1H3,(H,19,21)/i1D3.
What are the key properties of 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 365.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(hydroxymethyl)-3-phenyl-N-(trideuteriomethyl)-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 138618739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).