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

C22H17FO5 — CID 141169322

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 Name3-[1-(2-fluorophenyl)-1-phenoxyethyl]phthalic acid
PubChem CID141169322
Molecular FormulaC22H17FO5
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name3-[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
XLogP4.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[dicarboxy-(2,3-dicarboxyphenyl)methyl]phthalic acid
CID 150297049
3-[diamino(phenyl)methyl]phthalic acid
CID 140943111
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
ethane;2-fluorobenzoic acid
CID 91182768
3-tert-butylphthalic acid;N,N-dimethylformamide
CID 160806964
2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346352
(2S)-2-(2-fluorophenyl)-2-hydroxypropanoic acid
CID 55255014
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487

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).