2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid

C21H14F3NO4 — CID 67342854

IUPAC2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)14-6-8-15(9-7-14)29-16-10-11-17(20(27)28)18(12-16)25-19(26)13-4-2-1-3-5-13/h1-12H,(H,25,26)(H,27,28)
InChIKeyIKPOYPLDXBVAKC-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.45
Rot. Bonds5

About 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid

2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 67342854) has the molecular formula C21H14F3NO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID67342854
Molecular FormulaC21H14F3NO4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)14-6-8-15(9-7-14)29-16-10-11-17(20(27)28)18(12-16)25-19(26)13-4-2-1-3-5-13/h1-12H,(H,25,26)(H,27,28)
InChIKeyIKPOYPLDXBVAKC-UHFFFAOYSA-N
XLogP5.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 159978485
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
2-[(2-hydroxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67343612
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-hydroxy-5-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 154115475

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid (CID 67342854) is 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid is O=C(Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is IKPOYPLDXBVAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4/c22-21(23,24)14-6-8-15(9-7-14)29-16-10-11-17(20(27)28)18(12-16)25-19(26)13-4-2-1-3-5-13/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid?
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 401.34 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 67342854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).