6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid

C21H24FNO5 — CID 139746457

IUPAC6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cn2)cc1F
InChIInChI=1S/C21H24FNO5/c1-3-4-5-6-7-14(2)27-18-10-8-15(12-17(18)22)21(26)28-19-11-9-16(13-23-19)20(24)25/h8-14H,3-7H2,1-2H3,(H,24,25)
InChIKeyIPYHBOZJFDUXEQ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.88
Rot. Bonds10

About 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid

6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid (PubChem CID 139746457) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid
PubChem CID139746457
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cn2)cc1F
InChIInChI=1S/C21H24FNO5/c1-3-4-5-6-7-14(2)27-18-10-8-15(12-17(18)22)21(26)28-19-11-9-16(13-23-19)20(24)25/h8-14H,3-7H2,1-2H3,(H,24,25)
InChIKeyIPYHBOZJFDUXEQ-UHFFFAOYSA-N
XLogP4.88
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
(4-decoxyphenyl) 6-[(2S)-octan-2-yl]oxypyridine-3-carboxylate
CID 22845778
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 101399526
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid?
The IUPAC name of 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid (CID 139746457) is 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid is CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cn2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid?
The InChIKey is IPYHBOZJFDUXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-3-4-5-6-7-14(2)27-18-10-8-15(12-17(18)22)21(26)28-19-11-9-16(13-23-19)20(24)25/h8-14H,3-7H2,1-2H3,(H,24,25).
What are the key properties of 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid?
6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid is sourced from PubChem (CID 139746457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).