[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate

C23H14F3NO2 — CID 155541220

IUPAC[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate
SMILESO=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccccc1
InChIInChI=1S/C23H14F3NO2/c24-23(25,26)18-12-9-15(10-13-18)19-14-11-16-7-4-8-20(21(16)27-19)29-22(28)17-5-2-1-3-6-17/h1-14H
InChIKeyQDEKXRMLIHRPBZ-UHFFFAOYSA-N
MW393.36 g/mol
LogP6.14
Rot. Bonds3

About [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate

[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate (PubChem CID 155541220) has the molecular formula C23H14F3NO2 and a molecular weight of 393.36 g/mol. Its IUPAC name is [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate.

Molecular Properties

Compound Name[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate
PubChem CID155541220
Molecular FormulaC23H14F3NO2
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate
SMILESO=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccccc1
InChIInChI=1S/C23H14F3NO2/c24-23(25,26)18-12-9-15(10-13-18)19-14-11-16-7-4-8-20(21(16)27-19)29-22(28)17-5-2-1-3-6-17/h1-14H
InChIKeyQDEKXRMLIHRPBZ-UHFFFAOYSA-N
XLogP6.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate?
The IUPAC name of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate (CID 155541220) is [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate.
What is the SMILES notation for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate?
The canonical SMILES for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate is O=C(Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12)c1ccccc1.
What is the InChIKey of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate?
The InChIKey is QDEKXRMLIHRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO2/c24-23(25,26)18-12-9-15(10-13-18)19-14-11-16-7-4-8-20(21(16)27-19)29-22(28)17-5-2-1-3-6-17/h1-14H.
What are the key properties of [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate?
[2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate has a molecular weight of 393.36 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethyl)phenyl]quinolin-8-yl] benzoate is sourced from PubChem (CID 155541220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).