1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone

C25H18F3NO3 — CID 19692260

IUPAC1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1
InChIInChI=1S/C25H18F3NO3/c1-16(30)24-23(31-15-17-6-3-2-4-7-17)13-18-12-21(10-11-22(18)29-24)32-20-9-5-8-19(14-20)25(26,27)28/h2-14H,15H2,1H3
InChIKeyZJVIUSMHMIAJNN-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.83
Rot. Bonds6

About 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone

1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone (PubChem CID 19692260) has the molecular formula C25H18F3NO3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone
PubChem CID19692260
Molecular FormulaC25H18F3NO3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1
InChIInChI=1S/C25H18F3NO3/c1-16(30)24-23(31-15-17-6-3-2-4-7-17)13-18-12-21(10-11-22(18)29-24)32-20-9-5-8-19(14-20)25(26,27)28/h2-14H,15H2,1H3
InChIKeyZJVIUSMHMIAJNN-UHFFFAOYSA-N
XLogP6.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone?
The IUPAC name of 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone (CID 19692260) is 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone is CC(=O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1.
What is the InChIKey of 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone?
The InChIKey is ZJVIUSMHMIAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3/c1-16(30)24-23(31-15-17-6-3-2-4-7-17)13-18-12-21(10-11-22(18)29-24)32-20-9-5-8-19(14-20)25(26,27)28/h2-14H,15H2,1H3.
What are the key properties of 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone?
1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone has a molecular weight of 437.42 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinolin-2-yl]ethanone is sourced from PubChem (CID 19692260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).