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

C31H22F3NO2 — CID 11317973

IUPACphenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C31H22F3NO2/c32-31(33,34)27-16-8-15-25-28(26(20-35-29(25)27)30(36)22-11-5-2-6-12-22)23-13-7-14-24(19-23)37-18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2
InChIKeyQLMJICRPIMKRJT-UHFFFAOYSA-N
MW497.52 g/mol
LogP7.77
Rot. Bonds7

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

phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 11317973) has the molecular formula C31H22F3NO2 and a molecular weight of 497.52 g/mol. Its IUPAC name is phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID11317973
Molecular FormulaC31H22F3NO2
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC Namephenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C31H22F3NO2/c32-31(33,34)27-16-8-15-25-28(26(20-35-29(25)27)30(36)22-11-5-2-6-12-22)23-13-7-14-24(19-23)37-18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2
InChIKeyQLMJICRPIMKRJT-UHFFFAOYSA-N
XLogP7.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone (CID 11317973) is phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is QLMJICRPIMKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO2/c32-31(33,34)27-16-8-15-25-28(26(20-35-29(25)27)30(36)22-11-5-2-6-12-22)23-13-7-14-24(19-23)37-18-17-21-9-3-1-4-10-21/h1-16,19-20H,17-18H2.
What are the key properties of phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone?
phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 497.52 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 11317973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).