3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid

C21H29FO3 — CID 23354709

IUPAC3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
SMILESCCCCCCCCCCCCOc1ccc(C#CC(=O)O)c(F)c1
InChIInChI=1S/C21H29FO3/c1-2-3-4-5-6-7-8-9-10-11-16-25-19-14-12-18(20(22)17-19)13-15-21(23)24/h12,14,17H,2-11,16H2,1H3,(H,23,24)
InChIKeyVAXLETLTXVSXKO-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.56
Rot. Bonds12

About 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid

3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid (PubChem CID 23354709) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
PubChem CID23354709
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
SMILESCCCCCCCCCCCCOc1ccc(C#CC(=O)O)c(F)c1
InChIInChI=1S/C21H29FO3/c1-2-3-4-5-6-7-8-9-10-11-16-25-19-14-12-18(20(22)17-19)13-15-21(23)24/h12,14,17H,2-11,16H2,1H3,(H,23,24)
InChIKeyVAXLETLTXVSXKO-UHFFFAOYSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.56
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

4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
CID 121005743
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
3-[4-(2-butoxyethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65203245
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid (CID 23354709) is 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid is CCCCCCCCCCCCOc1ccc(C#CC(=O)O)c(F)c1.
What is the InChIKey of 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid?
The InChIKey is VAXLETLTXVSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO3/c1-2-3-4-5-6-7-8-9-10-11-16-25-19-14-12-18(20(22)17-19)13-15-21(23)24/h12,14,17H,2-11,16H2,1H3,(H,23,24).
What are the key properties of 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid?
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid has a molecular weight of 348.46 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid is sourced from PubChem (CID 23354709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).