2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid

C29H20F3NO3 — CID 25226322

IUPAC2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(OCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C29H20F3NO3/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-36-26-12-4-8-21-20(16-27(34)35)7-2-9-23(21)26/h1-15H,16-17H2,(H,34,35)
InChIKeyITVSFVGQCWTQRE-UHFFFAOYSA-N
MW487.48 g/mol
LogP7.28
Rot. Bonds6

About 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid

2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid (PubChem CID 25226322) has the molecular formula C29H20F3NO3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
PubChem CID25226322
Molecular FormulaC29H20F3NO3
Molecular Weight487.48 g/mol
Exact Mass487.14
IUPAC Name2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(OCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C29H20F3NO3/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-36-26-12-4-8-21-20(16-27(34)35)7-2-9-23(21)26/h1-15H,16-17H2,(H,34,35)
InChIKeyITVSFVGQCWTQRE-UHFFFAOYSA-N
XLogP7.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 25225379
3-[3-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]propanoic acid
CID 66914187
N-[(2-methoxyphenyl)methyl]-1-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methanamine
CID 174518702
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089
4-[3-[(3-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914046
6-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-2-carboxylic acid
CID 25224643
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970
2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline
CID 174518717
4-(3-nitrophenyl)-8-(trifluoromethyl)quinoline
CID 174518716
N-ethyl-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518869

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid (CID 25226322) is 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid is O=C(O)Cc1cccc2c(OCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The InChIKey is ITVSFVGQCWTQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3NO3/c30-29(31,32)25-11-3-10-24-22(13-14-33-28(24)25)19-6-1-5-18(15-19)17-36-26-12-4-8-21-20(16-27(34)35)7-2-9-23(21)26/h1-15H,16-17H2,(H,34,35).
What are the key properties of 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid has a molecular weight of 487.48 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25226322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).