3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate

C21H14F3NO3 — CID 2822123

IUPAC3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate
SMILESCOc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3ccccc3)cc12
InChIInChI=1S/C21H14F3NO3/c1-27-18-13-19(21(22,23)24)25-17-10-9-14(12-16(17)18)6-5-11-28-20(26)15-7-3-2-4-8-15/h2-4,7-10,12-13H,11H2,1H3
InChIKeyLZRZXYYAUKPMTF-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.47
Rot. Bonds3

About 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate

3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate (PubChem CID 2822123) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate.

Molecular Properties

Compound Name3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate
PubChem CID2822123
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Name3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate
SMILESCOc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3ccccc3)cc12
InChIInChI=1S/C21H14F3NO3/c1-27-18-13-19(21(22,23)24)25-17-10-9-14(12-16(17)18)6-5-11-28-20(26)15-7-3-2-4-8-15/h2-4,7-10,12-13H,11H2,1H3
InChIKeyLZRZXYYAUKPMTF-UHFFFAOYSA-N
XLogP4.47
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate?
The IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate (CID 2822123) is 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate.
What is the SMILES notation for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate?
The canonical SMILES for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate is COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3ccccc3)cc12.
What is the InChIKey of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate?
The InChIKey is LZRZXYYAUKPMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3/c1-27-18-13-19(21(22,23)24)25-17-10-9-14(12-16(17)18)6-5-11-28-20(26)15-7-3-2-4-8-15/h2-4,7-10,12-13H,11H2,1H3.
What are the key properties of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate?
3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate has a molecular weight of 385.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl benzoate is sourced from PubChem (CID 2822123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).