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

C34H28F3NO3 — CID 66914049

IUPAC3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
SMILESCCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C34H28F3NO3/c1-2-24-10-3-4-13-27(24)29-20-38-33-28(14-7-15-30(33)34(35,36)37)32(29)25-11-6-12-26(19-25)41-21-23-9-5-8-22(18-23)16-17-31(39)40/h3-15,18-20H,2,16-17,21H2,1H3,(H,39,40)
InChIKeyRXBOJWRSCAAWHX-UHFFFAOYSA-N
MW555.60 g/mol
LogP8.75
Rot. Bonds9

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

3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 66914049) has the molecular formula C34H28F3NO3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
PubChem CID66914049
Molecular FormulaC34H28F3NO3
Molecular Weight555.60 g/mol
Exact Mass555.20
IUPAC Name3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
SMILESCCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C34H28F3NO3/c1-2-24-10-3-4-13-27(24)29-20-38-33-28(14-7-15-30(33)34(35,36)37)32(29)25-11-6-12-26(19-25)41-21-23-9-5-8-22(18-23)16-17-31(39)40/h3-15,18-20H,2,16-17,21H2,1H3,(H,39,40)
InChIKeyRXBOJWRSCAAWHX-UHFFFAOYSA-N
XLogP8.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914187
3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenol
CID 66913968
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
4-[3-[(2-methoxyphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914261
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
(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
2-[4-[3-[(2-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202481
3-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanamide
CID 66913804
3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 66913982

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid (CID 66914049) is 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid is CCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is RXBOJWRSCAAWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO3/c1-2-24-10-3-4-13-27(24)29-20-38-33-28(14-7-15-30(33)34(35,36)37)32(29)25-11-6-12-26(19-25)41-21-23-9-5-8-22(18-23)16-17-31(39)40/h3-15,18-20H,2,16-17,21H2,1H3,(H,39,40).
What are the key properties of 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid?
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 555.60 g/mol, XLogP of 8.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66914049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).