6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline

C30H32F3NO2 — CID 58026926

IUPAC6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COc1ccccc1C(C)C)C(C)=CC(C)(C)N2
InChIInChI=1S/C30H32F3NO2/c1-18(2)21-9-7-8-10-27(21)36-17-24-22(12-13-25-28(24)19(3)16-29(4,5)34-25)23-15-20(30(31,32)33)11-14-26(23)35-6/h7-16,18,34H,17H2,1-6H3
InChIKeyIQANPUCLURTSBB-UHFFFAOYSA-N
MW495.59 g/mol
LogP8.69
Rot. Bonds6

About 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline

6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline (PubChem CID 58026926) has the molecular formula C30H32F3NO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline.

Molecular Properties

Compound Name6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline
PubChem CID58026926
Molecular FormulaC30H32F3NO2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COc1ccccc1C(C)C)C(C)=CC(C)(C)N2
InChIInChI=1S/C30H32F3NO2/c1-18(2)21-9-7-8-10-27(21)36-17-24-22(12-13-25-28(24)19(3)16-29(4,5)34-25)23-15-20(30(31,32)33)11-14-26(23)35-6/h7-16,18,34H,17H2,1-6H3
InChIKeyIQANPUCLURTSBB-UHFFFAOYSA-N
XLogP8.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline with MolForge

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate
CID 71080804
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-propylphenoxy)methyl]-1H-quinoline
CID 58026975
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methoxyphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
CID 58026832
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
5-[(3,5-difluorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026764
5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026827
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
5-[(3-ethynylphenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026963
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
6-[4-[(2-chlorophenoxy)methoxy]-2-methoxyphenyl]-5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 67176898
4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol;phenylmethanethiol
CID 143673324

Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline?
The IUPAC name of 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline (CID 58026926) is 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline.
What is the SMILES notation for 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline?
The canonical SMILES for 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline is COc1ccc(C(F)(F)F)cc1-c1ccc2c(c1COc1ccccc1C(C)C)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline?
The InChIKey is IQANPUCLURTSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO2/c1-18(2)21-9-7-8-10-27(21)36-17-24-22(12-13-25-28(24)19(3)16-29(4,5)34-25)23-15-20(30(31,32)33)11-14-26(23)35-6/h7-16,18,34H,17H2,1-6H3.
What are the key properties of 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline?
6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline has a molecular weight of 495.59 g/mol, XLogP of 8.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline is sourced from PubChem (CID 58026926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).