methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate

C28H24F3NO4 — CID 91100952

IUPACmethyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
SMILESCOC(=O)COCc1cccc(COc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C28H24F3NO4/c1-18-14-32-27-23(10-5-11-24(27)28(29,30)31)26(18)21-8-4-9-22(13-21)36-16-20-7-3-6-19(12-20)15-35-17-25(33)34-2/h3-14H,15-17H2,1-2H3
InChIKeyNNFIZWXPMJLONR-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.50
Rot. Bonds8

About methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate

methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate (PubChem CID 91100952) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
PubChem CID91100952
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Namemethyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate
SMILESCOC(=O)COCc1cccc(COc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C28H24F3NO4/c1-18-14-32-27-23(10-5-11-24(27)28(29,30)31)26(18)21-8-4-9-22(13-21)36-16-20-7-3-6-19(12-20)15-35-17-25(33)34-2/h3-14H,15-17H2,1-2H3
InChIKeyNNFIZWXPMJLONR-UHFFFAOYSA-N
XLogP6.50
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate with MolForge

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Related Compounds

3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 68979150
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate?
The IUPAC name of methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate (CID 91100952) is methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate?
The canonical SMILES for methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate is COC(=O)COCc1cccc(COc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate?
The InChIKey is NNFIZWXPMJLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4/c1-18-14-32-27-23(10-5-11-24(27)28(29,30)31)26(18)21-8-4-9-22(13-21)36-16-20-7-3-6-19(12-20)15-35-17-25(33)34-2/h3-14H,15-17H2,1-2H3.
What are the key properties of methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate?
methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate has a molecular weight of 495.50 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methoxy]acetate is sourced from PubChem (CID 91100952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).