3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid

C24H35FO3 — CID 54293761

IUPAC3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid
SMILESCCCCCCCCCCCCCC(F)COc1ccccc1C#CC(=O)O
InChIInChI=1S/C24H35FO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(25)20-28-23-17-14-13-15-21(23)18-19-24(26)27/h13-15,17,22H,2-12,16,20H2,1H3,(H,26,27)
InChIKeyRZIMWEFWFQYQOD-UHFFFAOYSA-N
MW390.54 g/mol
LogP6.54
Rot. Bonds15

About 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid

3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid (PubChem CID 54293761) has the molecular formula C24H35FO3 and a molecular weight of 390.54 g/mol. Its IUPAC name is 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid
PubChem CID54293761
Molecular FormulaC24H35FO3
Molecular Weight390.54 g/mol
Exact Mass390.26
IUPAC Name3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid
SMILESCCCCCCCCCCCCCC(F)COc1ccccc1C#CC(=O)O
InChIInChI=1S/C24H35FO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(25)20-28-23-17-14-13-15-21(23)18-19-24(26)27/h13-15,17,22H,2-12,16,20H2,1H3,(H,26,27)
InChIKeyRZIMWEFWFQYQOD-UHFFFAOYSA-N
XLogP6.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2-nonanoyloxyphenyl) undecanoate
CID 90023956
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
methyl 2-(3-fluorooct-1-ynyl)benzoate
CID 145311034
2-fluorooctyl 4-hydroxybenzoate
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2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid (CID 54293761) is 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid is CCCCCCCCCCCCCC(F)COc1ccccc1C#CC(=O)O.
What is the InChIKey of 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid?
The InChIKey is RZIMWEFWFQYQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(25)20-28-23-17-14-13-15-21(23)18-19-24(26)27/h13-15,17,22H,2-12,16,20H2,1H3,(H,26,27).
What are the key properties of 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid?
3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid has a molecular weight of 390.54 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 54293761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).