2-fluoro-3-(4-pentoxyphenyl)propanoic acid

C14H19FO3 — CID 81358817

IUPAC2-fluoro-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(CC(F)C(=O)O)cc1
InChIInChI=1S/C14H19FO3/c1-2-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyADPVWMNAYISIBD-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.22
Rot. Bonds8

About 2-fluoro-3-(4-pentoxyphenyl)propanoic acid

2-fluoro-3-(4-pentoxyphenyl)propanoic acid (PubChem CID 81358817) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-fluoro-3-(4-pentoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-pentoxyphenyl)propanoic acid
PubChem CID81358817
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(CC(F)C(=O)O)cc1
InChIInChI=1S/C14H19FO3/c1-2-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyADPVWMNAYISIBD-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
2-(4-pentoxyphenyl)acetate
CID 7009494
1,4-dipentoxybenzene
CID 18314717
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-pentoxyphenyl)propanoic acid?
The IUPAC name of 2-fluoro-3-(4-pentoxyphenyl)propanoic acid (CID 81358817) is 2-fluoro-3-(4-pentoxyphenyl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(4-pentoxyphenyl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(4-pentoxyphenyl)propanoic acid is CCCCCOc1ccc(CC(F)C(=O)O)cc1.
What is the InChIKey of 2-fluoro-3-(4-pentoxyphenyl)propanoic acid?
The InChIKey is ADPVWMNAYISIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-2-3-4-9-18-12-7-5-11(6-8-12)10-13(15)14(16)17/h5-8,13H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-3-(4-pentoxyphenyl)propanoic acid?
2-fluoro-3-(4-pentoxyphenyl)propanoic acid has a molecular weight of 254.30 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-pentoxyphenyl)propanoic acid is sourced from PubChem (CID 81358817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).