3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline

C27H19F3N2O — CID 66914167

IUPAC3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H19F3N2O/c1-17-15-31-26-22(9-5-10-23(26)27(28,29)30)25(17)19-7-4-8-21(14-19)33-16-20-13-12-18-6-2-3-11-24(18)32-20/h2-15H,16H2,1H3
InChIKeyRRQVZXOCPKFNBF-UHFFFAOYSA-N
MW444.46 g/mol
LogP7.36
Rot. Bonds4

About 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66914167) has the molecular formula C27H19F3N2O and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66914167
Molecular FormulaC27H19F3N2O
Molecular Weight444.46 g/mol
Exact Mass444.14
IUPAC Name3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H19F3N2O/c1-17-15-31-26-22(9-5-10-23(26)27(28,29)30)25(17)19-7-4-8-21(14-19)33-16-20-13-12-18-6-2-3-11-24(18)32-20/h2-15H,16H2,1H3
InChIKeyRRQVZXOCPKFNBF-UHFFFAOYSA-N
XLogP7.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline (CID 66914167) is 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is RRQVZXOCPKFNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O/c1-17-15-31-26-22(9-5-10-23(26)27(28,29)30)25(17)19-7-4-8-21(14-19)33-16-20-13-12-18-6-2-3-11-24(18)32-20/h2-15H,16H2,1H3.
What are the key properties of 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 444.46 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66914167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).