3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid

C20H24FNO3 — CID 138672704

IUPAC3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid
SMILESCCCC(CCC)COc1ccc(-c2ccc(C(=O)O)cc2F)nc1
InChIInChI=1S/C20H24FNO3/c1-3-5-14(6-4-2)13-25-16-8-10-19(22-12-16)17-9-7-15(20(23)24)11-18(17)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,24)
InChIKeyQDPXLMWBKHYNRZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.18
Rot. Bonds9

About 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid

3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid (PubChem CID 138672704) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid
PubChem CID138672704
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid
SMILESCCCC(CCC)COc1ccc(-c2ccc(C(=O)O)cc2F)nc1
InChIInChI=1S/C20H24FNO3/c1-3-5-14(6-4-2)13-25-16-8-10-19(22-12-16)17-9-7-15(20(23)24)11-18(17)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,24)
InChIKeyQDPXLMWBKHYNRZ-UHFFFAOYSA-N
XLogP5.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(5-heptoxy-2-pyridinyl)phenol
CID 135827543
methyl 4-[5-[(1-tert-butylpiperidin-4-yl)methoxy]-2-pyridinyl]-3-fluorobenzoate
CID 118109676
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
6-(2-fluoro-5-methoxyphenyl)pyridine-3-carboxylic acid
CID 53223365
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109669
6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid
CID 53223705
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
CID 118109656
6-(2,3-difluorophenyl)pyridine-3-carboxylic acid
CID 24729986
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
2-(2-fluoro-4-pentoxyphenyl)-5-methylpyridine
CID 19101340

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid (CID 138672704) is 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid is CCCC(CCC)COc1ccc(-c2ccc(C(=O)O)cc2F)nc1.
What is the InChIKey of 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid?
The InChIKey is QDPXLMWBKHYNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-3-5-14(6-4-2)13-25-16-8-10-19(22-12-16)17-9-7-15(20(23)24)11-18(17)21/h7-12,14H,3-6,13H2,1-2H3,(H,23,24).
What are the key properties of 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid?
3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid has a molecular weight of 345.41 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(2-propylpentoxy)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 138672704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).