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

C33H25F4NO3 — CID 66914425

IUPAC2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(COc2ccc(F)c(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H25F4NO3/c1-2-24(32(39)40)22-13-11-20(12-14-22)19-41-23-15-16-29(34)26(17-23)30-25-9-6-10-28(33(35,36)37)31(25)38-18-27(30)21-7-4-3-5-8-21/h3-18,24H,2,19H2,1H3,(H,39,40)
InChIKeyAPBKEPUZLNVPAA-UHFFFAOYSA-N
MW559.56 g/mol
LogP8.88
Rot. Bonds8

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

2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid (PubChem CID 66914425) has the molecular formula C33H25F4NO3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
PubChem CID66914425
Molecular FormulaC33H25F4NO3
Molecular Weight559.56 g/mol
Exact Mass559.18
IUPAC Name2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(COc2ccc(F)c(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H25F4NO3/c1-2-24(32(39)40)22-13-11-20(12-14-22)19-41-23-15-16-29(34)26(17-23)30-25-9-6-10-28(33(35,36)37)31(25)38-18-27(30)21-7-4-3-5-8-21/h3-18,24H,2,19H2,1H3,(H,39,40)
InChIKeyAPBKEPUZLNVPAA-UHFFFAOYSA-N
XLogP8.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(2-fluoro-5-methoxyphenyl)-3-phenyl-8-(trifluoromethyl)quinoline
CID 66913753
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
[4-[[3-[3-phenoxy-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] butanoate
CID 91038678
3-[3-[[3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914049
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913911
4-[3-[(2-methoxyphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914261
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid (CID 66914425) is 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(COc2ccc(F)c(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
The InChIKey is APBKEPUZLNVPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F4NO3/c1-2-24(32(39)40)22-13-11-20(12-14-22)19-41-23-15-16-29(34)26(17-23)30-25-9-6-10-28(33(35,36)37)31(25)38-18-27(30)21-7-4-3-5-8-21/h3-18,24H,2,19H2,1H3,(H,39,40).
What are the key properties of 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid?
2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid has a molecular weight of 559.56 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-fluoro-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]butanoic acid is sourced from PubChem (CID 66914425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).