2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid

C25H18F3NO3 — CID 66913937

IUPAC2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C25H18F3NO3/c26-25(27,28)22-6-2-5-21-20(11-12-29-24(21)22)18-3-1-4-19(14-18)32-15-17-9-7-16(8-10-17)13-23(30)31/h1-12,14H,13,15H2,(H,30,31)
InChIKeyKLDOSEHGJHFYIQ-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.13
Rot. Bonds6

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

2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 66913937) has the molecular formula C25H18F3NO3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
PubChem CID66913937
Molecular FormulaC25H18F3NO3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C25H18F3NO3/c26-25(27,28)22-6-2-5-21-20(11-12-29-24(21)22)18-3-1-4-19(14-18)32-15-17-9-7-16(8-10-17)13-23(30)31/h1-12,14H,13,15H2,(H,30,31)
InChIKeyKLDOSEHGJHFYIQ-UHFFFAOYSA-N
XLogP6.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914187
4-[3-[(3-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914046
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226322
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 25225379
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]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597856
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (CID 66913937) is 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(COc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is KLDOSEHGJHFYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3/c26-25(27,28)22-6-2-5-21-20(11-12-29-24(21)22)18-3-1-4-19(14-18)32-15-17-9-7-16(8-10-17)13-23(30)31/h1-12,14H,13,15H2,(H,30,31).
What are the key properties of 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 437.42 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 66913937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).