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

C33H21F3N2O2 — CID 66914493

IUPACphenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C33H21F3N2O2/c34-33(35,36)28-14-7-13-26-30(27(19-37-31(26)28)32(39)22-9-2-1-3-10-22)23-11-6-12-25(18-23)40-20-24-17-16-21-8-4-5-15-29(21)38-24/h1-19H,20H2
InChIKeyQAOYUGFBTIICQM-UHFFFAOYSA-N
MW534.54 g/mol
LogP8.28
Rot. Bonds6

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

phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 66914493) has the molecular formula C33H21F3N2O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID66914493
Molecular FormulaC33H21F3N2O2
Molecular Weight534.54 g/mol
Exact Mass534.16
IUPAC Namephenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C33H21F3N2O2/c34-33(35,36)28-14-7-13-26-30(27(19-37-31(26)28)32(39)22-9-2-1-3-10-22)23-11-6-12-25(18-23)40-20-24-17-16-21-8-4-5-15-29(21)38-24/h1-19H,20H2
InChIKeyQAOYUGFBTIICQM-UHFFFAOYSA-N
XLogP8.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 66914493) is phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is QAOYUGFBTIICQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N2O2/c34-33(35,36)28-14-7-13-26-30(27(19-37-31(26)28)32(39)22-9-2-1-3-10-22)23-11-6-12-25(18-23)40-20-24-17-16-21-8-4-5-15-29(21)38-24/h1-19H,20H2.
What are the key properties of phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 534.54 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 66914493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).