2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid

C32H24F3NO4 — CID 68814496

IUPAC2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3NO4/c33-32(34,35)27-11-5-10-26-28(24(18-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)19-40-25-14-12-22(13-15-25)30(37)31(38)39/h1-15,17-18,30,37H,16,19H2,(H,38,39)
InChIKeyKDKAZOZDSTWOFT-UHFFFAOYSA-N
MW543.54 g/mol
LogP7.21
Rot. Bonds8

About 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid (PubChem CID 68814496) has the molecular formula C32H24F3NO4 and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
PubChem CID68814496
Molecular FormulaC32H24F3NO4
Molecular Weight543.54 g/mol
Exact Mass543.17
IUPAC Name2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C32H24F3NO4/c33-32(34,35)27-11-5-10-26-28(24(18-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)19-40-25-14-12-22(13-15-25)30(37)31(38)39/h1-15,17-18,30,37H,16,19H2,(H,38,39)
InChIKeyKDKAZOZDSTWOFT-UHFFFAOYSA-N
XLogP7.21
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
CID 91163105
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
3-[(4-methoxyphenoxy)methyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914038
3-benzyl-4-[(3-phenylmethoxyphenyl)methyl]-8-(trifluoromethyl)quinoline
CID 141120024
N-benzyl-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylaniline
CID 141120011
[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine
CID 87202430
3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 66913982
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid (CID 68814496) is 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid?
The InChIKey is KDKAZOZDSTWOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO4/c33-32(34,35)27-11-5-10-26-28(24(18-36-29(26)27)16-20-6-2-1-3-7-20)23-9-4-8-21(17-23)19-40-25-14-12-22(13-15-25)30(37)31(38)39/h1-15,17-18,30,37H,16,19H2,(H,38,39).
What are the key properties of 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid?
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid has a molecular weight of 543.54 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 68814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).