4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid

C22H14F3NO6 — CID 11155020

IUPAC4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3NO6/c23-22(24,25)13-5-3-4-12(10-13)19(27)26-17-6-1-2-7-18(17)32-14-8-9-15(20(28)29)16(11-14)21(30)31/h1-11H,(H,26,27)(H,28,29)(H,30,31)
InChIKeyAFJVJGBEGXWQNS-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.15
Rot. Bonds6

About 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid

4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid (PubChem CID 11155020) has the molecular formula C22H14F3NO6 and a molecular weight of 445.35 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
PubChem CID11155020
Molecular FormulaC22H14F3NO6
Molecular Weight445.35 g/mol
Exact Mass445.08
IUPAC Name4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H14F3NO6/c23-22(24,25)13-5-3-4-12(10-13)19(27)26-17-6-1-2-7-18(17)32-14-8-9-15(20(28)29)16(11-14)21(30)31/h1-11H,(H,26,27)(H,28,29)(H,30,31)
InChIKeyAFJVJGBEGXWQNS-UHFFFAOYSA-N
XLogP5.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid (CID 11155020) is 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
The InChIKey is AFJVJGBEGXWQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO6/c23-22(24,25)13-5-3-4-12(10-13)19(27)26-17-6-1-2-7-18(17)32-14-8-9-15(20(28)29)16(11-14)21(30)31/h1-11H,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid?
4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid has a molecular weight of 445.35 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 11155020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).