4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline

C25H20F3NO — CID 66913957

IUPAC4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1C
InChIInChI=1S/C25H20F3NO/c1-16-9-10-18(13-17(16)2)15-30-20-6-3-5-19(14-20)21-11-12-29-24-22(21)7-4-8-23(24)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeyNWRSCHZPRQKAJU-UHFFFAOYSA-N
MW407.44 g/mol
LogP7.12
Rot. Bonds4

About 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline

4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66913957) has the molecular formula C25H20F3NO and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66913957
Molecular FormulaC25H20F3NO
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1C
InChIInChI=1S/C25H20F3NO/c1-16-9-10-18(13-17(16)2)15-30-20-6-3-5-19(14-20)21-11-12-29-24-22(21)7-4-8-23(24)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeyNWRSCHZPRQKAJU-UHFFFAOYSA-N
XLogP7.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 66913957) is 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1C.
What is the InChIKey of 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is NWRSCHZPRQKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO/c1-16-9-10-18(13-17(16)2)15-30-20-6-3-5-19(14-20)21-11-12-29-24-22(21)7-4-8-23(24)25(26,27)28/h3-14H,15H2,1-2H3.
What are the key properties of 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 407.44 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).