3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid

C23H14F3NO4 — CID 23122298

IUPAC3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C23H14F3NO4/c24-23(25,26)17-11-8-15(9-12-17)10-13-21(28)27-19-6-1-2-7-20(19)31-18-5-3-4-16(14-18)22(29)30/h1-9,11-12,14H,(H,27,28)(H,29,30)
InChIKeyICCOOXLAZMRPAI-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.19
Rot. Bonds4

About 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid

3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid (PubChem CID 23122298) has the molecular formula C23H14F3NO4 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
PubChem CID23122298
Molecular FormulaC23H14F3NO4
Molecular Weight425.36 g/mol
Exact Mass425.09
IUPAC Name3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C23H14F3NO4/c24-23(25,26)17-11-8-15(9-12-17)10-13-21(28)27-19-6-1-2-7-20(19)31-18-5-3-4-16(14-18)22(29)30/h1-9,11-12,14H,(H,27,28)(H,29,30)
InChIKeyICCOOXLAZMRPAI-UHFFFAOYSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
CID 23122339
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122341
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
N-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylprop-2-ynamide
CID 132601982
N-[2-(3-methylphenoxy)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 2542213
2-(2-phenoxyanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7922856
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(2-phenoxyphenyl)urea
CID 3763327
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
1-(2-phenoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74225420
3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
3-hydroxy-4-(3-phenylprop-2-ynoylamino)benzoic acid
CID 60825032

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid?
The IUPAC name of 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid (CID 23122298) is 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid?
The canonical SMILES for 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid is O=C(C#Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid?
The InChIKey is ICCOOXLAZMRPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO4/c24-23(25,26)17-11-8-15(9-12-17)10-13-21(28)27-19-6-1-2-7-20(19)31-18-5-3-4-16(14-18)22(29)30/h1-9,11-12,14H,(H,27,28)(H,29,30).
What are the key properties of 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid?
3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid has a molecular weight of 425.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid is sourced from PubChem (CID 23122298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).