4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid

C22H15ClF3NO4 — CID 155154217

IUPAC4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C22H15ClF3NO4/c23-18-11-16(22(24,25)26)6-9-19(18)31-12-13-2-1-3-15(10-13)20(28)27-17-7-4-14(5-8-17)21(29)30/h1-11H,12H2,(H,27,28)(H,29,30)
InChIKeySSBUCCZAFLXIHR-UHFFFAOYSA-N
MW449.81 g/mol
LogP5.89
Rot. Bonds6

About 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid

4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid (PubChem CID 155154217) has the molecular formula C22H15ClF3NO4 and a molecular weight of 449.81 g/mol. Its IUPAC name is 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid
PubChem CID155154217
Molecular FormulaC22H15ClF3NO4
Molecular Weight449.81 g/mol
Exact Mass449.06
IUPAC Name4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C22H15ClF3NO4/c23-18-11-16(22(24,25)26)6-9-19(18)31-12-13-2-1-3-15(10-13)20(28)27-17-7-4-14(5-8-17)21(29)30/h1-11H,12H2,(H,27,28)(H,29,30)
InChIKeySSBUCCZAFLXIHR-UHFFFAOYSA-N
XLogP5.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid (CID 155154217) is 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)cc1.
What is the InChIKey of 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid?
The InChIKey is SSBUCCZAFLXIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO4/c23-18-11-16(22(24,25)26)6-9-19(18)31-12-13-2-1-3-15(10-13)20(28)27-17-7-4-14(5-8-17)21(29)30/h1-11H,12H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid?
4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid has a molecular weight of 449.81 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 155154217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).