4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid

C22H13F4NO6 — CID 10412051

IUPAC4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H13F4NO6/c23-16-8-5-11(22(24,25)26)9-15(16)19(28)27-17-3-1-2-4-18(17)33-12-6-7-13(20(29)30)14(10-12)21(31)32/h1-10H,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKNIRYHSJMHOIJZ-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.29
Rot. Bonds6

About 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid

4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid (PubChem CID 10412051) has the molecular formula C22H13F4NO6 and a molecular weight of 463.34 g/mol. Its IUPAC name is 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
PubChem CID10412051
Molecular FormulaC22H13F4NO6
Molecular Weight463.34 g/mol
Exact Mass463.07
IUPAC Name4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H13F4NO6/c23-16-8-5-11(22(24,25)26)9-15(16)19(28)27-17-3-1-2-4-18(17)33-12-6-7-13(20(29)30)14(10-12)21(31)32/h1-10H,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKNIRYHSJMHOIJZ-UHFFFAOYSA-N
XLogP5.29
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid (CID 10412051) is 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The InChIKey is KNIRYHSJMHOIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NO6/c23-16-8-5-11(22(24,25)26)9-15(16)19(28)27-17-3-1-2-4-18(17)33-12-6-7-13(20(29)30)14(10-12)21(31)32/h1-10H,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid has a molecular weight of 463.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 10412051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).