[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate

C24H16F3NO2 — CID 155541177

IUPAC[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C24H16F3NO2/c1-15-8-10-17(11-9-15)23(29)30-21-7-3-4-16-12-13-20(28-22(16)21)18-5-2-6-19(14-18)24(25,26)27/h2-14H,1H3
InChIKeyZIKVGTUHVRNLPG-UHFFFAOYSA-N
MW407.39 g/mol
LogP6.45
Rot. Bonds3

About [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate

[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate (PubChem CID 155541177) has the molecular formula C24H16F3NO2 and a molecular weight of 407.39 g/mol. Its IUPAC name is [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate
PubChem CID155541177
Molecular FormulaC24H16F3NO2
Molecular Weight407.39 g/mol
Exact Mass407.11
IUPAC Name[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C24H16F3NO2/c1-15-8-10-17(11-9-15)23(29)30-21-7-3-4-16-12-13-20(28-22(16)21)18-5-2-6-19(14-18)24(25,26)27/h2-14H,1H3
InChIKeyZIKVGTUHVRNLPG-UHFFFAOYSA-N
XLogP6.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 56.45
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-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate?
The IUPAC name of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate (CID 155541177) is [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate?
The canonical SMILES for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)cc1.
What is the InChIKey of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate?
The InChIKey is ZIKVGTUHVRNLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO2/c1-15-8-10-17(11-9-15)23(29)30-21-7-3-4-16-12-13-20(28-22(16)21)18-5-2-6-19(14-18)24(25,26)27/h2-14H,1H3.
What are the key properties of [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate?
[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate has a molecular weight of 407.39 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(trifluoromethyl)phenyl]quinolin-8-yl] 4-methylbenzoate is sourced from PubChem (CID 155541177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).