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

C36H26F3NO3 — CID 25226692

IUPAC2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)31-16-6-15-30-34(27(21-40-35(30)31)18-23-8-2-1-3-9-23)26-12-4-10-24(19-26)22-43-32-17-7-13-28-25(20-33(41)42)11-5-14-29(28)32/h1-17,19,21H,18,20,22H2,(H,41,42)
InChIKeyBHKSYENPDNOBLX-UHFFFAOYSA-N
MW577.60 g/mol
LogP8.87
Rot. Bonds8

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

2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid (PubChem CID 25226692) has the molecular formula C36H26F3NO3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
PubChem CID25226692
Molecular FormulaC36H26F3NO3
Molecular Weight577.60 g/mol
Exact Mass577.19
IUPAC Name2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C36H26F3NO3/c37-36(38,39)31-16-6-15-30-34(27(21-40-35(30)31)18-23-8-2-1-3-9-23)26-12-4-10-24(19-26)22-43-32-17-7-13-28-25(20-33(41)42)11-5-14-29(28)32/h1-17,19,21H,18,20,22H2,(H,41,42)
InChIKeyBHKSYENPDNOBLX-UHFFFAOYSA-N
XLogP8.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 58.87
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]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226322
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
2-[5-[[5-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-3-pyridinyl]methylamino]naphthalen-1-yl]acetic acid
CID 25226141
[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
CID 91163105
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153
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
[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
CID 91507645
3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 66913982
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid (CID 25226692) is 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid is O=C(O)Cc1cccc2c(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
The InChIKey is BHKSYENPDNOBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3NO3/c37-36(38,39)31-16-6-15-30-34(27(21-40-35(30)31)18-23-8-2-1-3-9-23)26-12-4-10-24(19-26)22-43-32-17-7-13-28-25(20-33(41)42)11-5-14-29(28)32/h1-17,19,21H,18,20,22H2,(H,41,42).
What are the key properties of 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid?
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid has a molecular weight of 577.60 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25226692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).