3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid

C19H14FNO3 — CID 11522662

IUPAC3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cccnc3F)cc2)c1
InChIInChI=1S/C19H14FNO3/c20-18-17(5-2-10-21-18)14-6-8-16(9-7-14)24-12-13-3-1-4-15(11-13)19(22)23/h1-11H,12H2,(H,22,23)
InChIKeyYKDNUADKMCOIBI-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.16
Rot. Bonds5

About 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid

3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid (PubChem CID 11522662) has the molecular formula C19H14FNO3 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
PubChem CID11522662
Molecular FormulaC19H14FNO3
Molecular Weight323.32 g/mol
Exact Mass323.10
IUPAC Name3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3cccnc3F)cc2)c1
InChIInChI=1S/C19H14FNO3/c20-18-17(5-2-10-21-18)14-6-8-16(9-7-14)24-12-13-3-1-4-15(11-13)19(22)23/h1-11H,12H2,(H,22,23)
InChIKeyYKDNUADKMCOIBI-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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Related Compounds

Pranoprofen
CID 4888
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
(Z)-phenyl(pyridin-4-yl)methanone O-(4-methoxybenzoyl)oxime
CID 6383144
3-[(4-isopropylphenoxy)methyl]-N'-(3-pyridinylmethylene)benzohydrazide
CID 6875148
Methyl 4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
CID 1479736
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
11-[(3-Pyridyl)methyl]amino-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid
CID 9997733
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
11-(Pyridin-3-ylmethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10361347
11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid (CID 11522662) is 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(-c3cccnc3F)cc2)c1.
What is the InChIKey of 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
The InChIKey is YKDNUADKMCOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO3/c20-18-17(5-2-10-21-18)14-6-8-16(9-7-14)24-12-13-3-1-4-15(11-13)19(22)23/h1-11H,12H2,(H,22,23).
What are the key properties of 3-[[4-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid?
3-[[4-(2-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-(2-fluoro-3-pyridinyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 11522662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).