3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid

C18H25FO4 — CID 170887023

IUPAC3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCCCCOc1ccc(C(=O)CC(=O)O)c(F)c1
InChIInChI=1S/C18H25FO4/c1-2-3-4-5-6-7-8-11-23-14-9-10-15(16(19)12-14)17(20)13-18(21)22/h9-10,12H,2-8,11,13H2,1H3,(H,21,22)
InChIKeyHJEBYBQSPLBGAG-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.61
Rot. Bonds12

About 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid

3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid (PubChem CID 170887023) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
PubChem CID170887023
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
SMILESCCCCCCCCCOc1ccc(C(=O)CC(=O)O)c(F)c1
InChIInChI=1S/C18H25FO4/c1-2-3-4-5-6-7-8-11-23-14-9-10-15(16(19)12-14)17(20)13-18(21)22/h9-10,12H,2-8,11,13H2,1H3,(H,21,22)
InChIKeyHJEBYBQSPLBGAG-UHFFFAOYSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-octoxybenzoate
CID 59683755
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
CID 121005743
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
4-butoxy-2-fluorobenzoate
CID 7015592
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
CID 23354709
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid (CID 170887023) is 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid is CCCCCCCCCOc1ccc(C(=O)CC(=O)O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid?
The InChIKey is HJEBYBQSPLBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO4/c1-2-3-4-5-6-7-8-11-23-14-9-10-15(16(19)12-14)17(20)13-18(21)22/h9-10,12H,2-8,11,13H2,1H3,(H,21,22).
What are the key properties of 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid?
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid has a molecular weight of 324.39 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).