3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid

C19H14FNO3 — CID 11508076

IUPAC3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3ccc(F)nc3)cc2)c1
InChIInChI=1S/C19H14FNO3/c20-18-9-6-16(11-21-18)14-4-7-17(8-5-14)24-12-13-2-1-3-15(10-13)19(22)23/h1-11H,12H2,(H,22,23)
InChIKeyLQTHSVQVLHMNTG-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.16
Rot. Bonds5

About 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid

3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid (PubChem CID 11508076) has the molecular formula C19H14FNO3 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
PubChem CID11508076
Molecular FormulaC19H14FNO3
Molecular Weight323.32 g/mol
Exact Mass323.10
IUPAC Name3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3ccc(F)nc3)cc2)c1
InChIInChI=1S/C19H14FNO3/c20-18-9-6-16(11-21-18)14-4-7-17(8-5-14)24-12-13-2-1-3-15(10-13)19(22)23/h1-11H,12H2,(H,22,23)
InChIKeyLQTHSVQVLHMNTG-UHFFFAOYSA-N
XLogP4.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid (CID 11508076) is 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(-c3ccc(F)nc3)cc2)c1.
What is the InChIKey of 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The InChIKey is LQTHSVQVLHMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO3/c20-18-9-6-16(11-21-18)14-4-7-17(8-5-14)24-12-13-2-1-3-15(10-13)19(22)23/h1-11H,12H2,(H,22,23).
What are the key properties of 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid has a molecular weight of 323.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 11508076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).