1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone

C20H15ClF3NO3 — CID 19692227

IUPAC1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C20H15ClF3NO3/c1-12(26)19-18(27-10-13-5-3-2-4-6-13)8-14-7-17(28-11-20(22,23)24)15(21)9-16(14)25-19/h2-9H,10-11H2,1H3
InChIKeyCMYVZXJGBZZQCJ-UHFFFAOYSA-N
MW409.79 g/mol
LogP5.61
Rot. Bonds6

About 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone

1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone (PubChem CID 19692227) has the molecular formula C20H15ClF3NO3 and a molecular weight of 409.79 g/mol. Its IUPAC name is 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone
PubChem CID19692227
Molecular FormulaC20H15ClF3NO3
Molecular Weight409.79 g/mol
Exact Mass409.07
IUPAC Name1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone
SMILESCC(=O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C20H15ClF3NO3/c1-12(26)19-18(27-10-13-5-3-2-4-6-13)8-14-7-17(28-11-20(22,23)24)15(21)9-16(14)25-19/h2-9H,10-11H2,1H3
InChIKeyCMYVZXJGBZZQCJ-UHFFFAOYSA-N
XLogP5.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.79
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone?
The IUPAC name of 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone (CID 19692227) is 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone is CC(=O)c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone?
The InChIKey is CMYVZXJGBZZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3/c1-12(26)19-18(27-10-13-5-3-2-4-6-13)8-14-7-17(28-11-20(22,23)24)15(21)9-16(14)25-19/h2-9H,10-11H2,1H3.
What are the key properties of 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone?
1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone has a molecular weight of 409.79 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone is sourced from PubChem (CID 19692227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).