3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid

Name: 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₁₇FO₅ — CID 141169322

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid

SMILESCC(Oc1ccccc1)(c1ccccc1F)c1cccc(C(=O)O)c1C(=O)O

InChIInChI=1S/C22H17FO5/c1-22(16-11-5-6-13-18(16)23,28-14-8-3-2-4-9-14)17-12-7-10-15(20(24)25)19(17)21(26)27/h2-13H,1H3,(H,24,25)(H,26,27)

InChIKeyYAVVYEJULCGWPH-UHFFFAOYSA-N

MW380.37 g/mol

LogP4.56

Rot. Bonds6

About 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid

3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid (PubChem CID 141169322) has the molecular formula C₂₂H₁₇FO₅ and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid.

Molecular Properties

Compound Name	3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid
PubChem CID	141169322
Molecular Formula	C₂₂H₁₇FO₅
Molecular Weight	380.37 g/mol
Exact Mass	380.11
IUPAC Name	3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid
SMILES	CC(Oc1ccccc1)(c1ccccc1F)c1cccc(C(=O)O)c1C(=O)O
InChI	InChI=1S/C22H17FO5/c1-22(16-11-5-6-13-18(16)23,28-14-8-3-2-4-9-14)17-12-7-10-15(20(24)25)19(17)21(26)27/h2-13H,1H3,(H,24,25)(H,26,27)
InChIKey	YAVVYEJULCGWPH-UHFFFAOYSA-N
XLogP	4.56
TPSA	83.83 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.37
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid?

The IUPAC name of 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid (CID 141169322) is 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid.

What is the SMILES notation for 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid?

The canonical SMILES for 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid is CC(Oc1ccccc1)(c1ccccc1F)c1cccc(C(=O)O)c1C(=O)O.

What is the InChIKey of 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid?

The InChIKey is YAVVYEJULCGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5/c1-22(16-11-5-6-13-18(16)23,28-14-8-3-2-4-9-14)17-12-7-10-15(20(24)25)19(17)21(26)27/h2-13H,1H3,(H,24,25)(H,26,27).

What are the key properties of 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid?

3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid has a molecular weight of 380.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid is sourced from PubChem (CID 141169322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 141169322 — identifiers, structure, computed properties (public domain)

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