5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid

C19H20FNO4 — CID 167948143

IUPAC5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)cncc1-c1cc(F)ccc1OCC1CCOCC1
InChIInChI=1S/C19H20FNO4/c1-12-16(9-21-10-17(12)19(22)23)15-8-14(20)2-3-18(15)25-11-13-4-6-24-7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H,22,23)
InChIKeyVVDMFHXDHKEINE-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.70
Rot. Bonds5

About 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid

5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid (PubChem CID 167948143) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid
PubChem CID167948143
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)cncc1-c1cc(F)ccc1OCC1CCOCC1
InChIInChI=1S/C19H20FNO4/c1-12-16(9-21-10-17(12)19(22)23)15-8-14(20)2-3-18(15)25-11-13-4-6-24-7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H,22,23)
InChIKeyVVDMFHXDHKEINE-UHFFFAOYSA-N
XLogP3.70
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid (CID 167948143) is 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid is Cc1c(C(=O)O)cncc1-c1cc(F)ccc1OCC1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid?
The InChIKey is VVDMFHXDHKEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-12-16(9-21-10-17(12)19(22)23)15-8-14(20)2-3-18(15)25-11-13-4-6-24-7-5-13/h2-3,8-10,13H,4-7,11H2,1H3,(H,22,23).
What are the key properties of 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid?
5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 167948143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).