1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide

C21H17BrFNO2 — CID 118730831

IUPAC1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4cccc(F)c4)cc3)oc12.[Br-]
InChIInChI=1S/C21H17FNO2.BrH/c1-24-19-7-3-5-17-13-20(25-21(17)19)16-8-10-23(11-9-16)14-15-4-2-6-18(22)12-15;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyGDCLWWVZKWQOOS-UHFFFAOYSA-M
MW414.27 g/mol
LogP1.59
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide

1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide (PubChem CID 118730831) has the molecular formula C21H17BrFNO2 and a molecular weight of 414.27 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
PubChem CID118730831
Molecular FormulaC21H17BrFNO2
Molecular Weight414.27 g/mol
Exact Mass413.04
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide
SMILESCOc1cccc2cc(-c3cc[n+](Cc4cccc(F)c4)cc3)oc12.[Br-]
InChIInChI=1S/C21H17FNO2.BrH/c1-24-19-7-3-5-17-13-20(25-21(17)19)16-8-10-23(11-9-16)14-15-4-2-6-18(22)12-15;/h2-13H,14H2,1H3;1H/q+1;/p-1
InChIKeyGDCLWWVZKWQOOS-UHFFFAOYSA-M
XLogP1.59
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide (CID 118730831) is 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide is COc1cccc2cc(-c3cc[n+](Cc4cccc(F)c4)cc3)oc12.[Br-].
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
The InChIKey is GDCLWWVZKWQOOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17FNO2.BrH/c1-24-19-7-3-5-17-13-20(25-21(17)19)16-8-10-23(11-9-16)14-15-4-2-6-18(22)12-15;/h2-13H,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide?
1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide has a molecular weight of 414.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(7-methoxy-1-benzofuran-2-yl)pyridin-1-ium bromide is sourced from PubChem (CID 118730831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).