2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid

C35H27F6NO3 — CID 87202423

IUPAC2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(COc2cccc(-c3c(Cc4c(F)cc(F)cc4F)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C35H27F6NO3/c1-3-34(2,33(43)44)23-12-10-20(11-13-23)19-45-25-7-4-6-21(14-25)31-22(15-27-29(37)16-24(36)17-30(27)38)18-42-32-26(31)8-5-9-28(32)35(39,40)41/h4-14,16-18H,3,15,19H2,1-2H3,(H,43,44)
InChIKeyIYUMLOHMCVENSJ-UHFFFAOYSA-N
MW623.59 g/mol
LogP9.26
Rot. Bonds9

About 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid

2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid (PubChem CID 87202423) has the molecular formula C35H27F6NO3 and a molecular weight of 623.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
PubChem CID87202423
Molecular FormulaC35H27F6NO3
Molecular Weight623.59 g/mol
Exact Mass623.19
IUPAC Name2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(COc2cccc(-c3c(Cc4c(F)cc(F)cc4F)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C35H27F6NO3/c1-3-34(2,33(43)44)23-12-10-20(11-13-23)19-45-25-7-4-6-21(14-25)31-22(15-27-29(37)16-24(36)17-30(27)38)18-42-32-26(31)8-5-9-28(32)35(39,40)41/h4-14,16-18H,3,15,19H2,1-2H3,(H,43,44)
InChIKeyIYUMLOHMCVENSJ-UHFFFAOYSA-N
XLogP9.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid with MolForge

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Related Compounds

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
[4-[3-[[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11478587
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid (CID 87202423) is 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid is CCC(C)(C(=O)O)c1ccc(COc2cccc(-c3c(Cc4c(F)cc(F)cc4F)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The InChIKey is IYUMLOHMCVENSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F6NO3/c1-3-34(2,33(43)44)23-12-10-20(11-13-23)19-45-25-7-4-6-21(14-25)31-22(15-27-29(37)16-24(36)17-30(27)38)18-42-32-26(31)8-5-9-28(32)35(39,40)41/h4-14,16-18H,3,15,19H2,1-2H3,(H,43,44).
What are the key properties of 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid has a molecular weight of 623.59 g/mol, XLogP of 9.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-[8-(trifluoromethyl)-3-[(2,4,6-trifluorophenyl)methyl]quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid is sourced from PubChem (CID 87202423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).