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

C32H24F3NO3 — CID 25226695

IUPAC2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C(=O)O)c1
InChIInChI=1S/C32H24F3NO3/c1-20-13-14-28(26(15-20)31(37)38)39-19-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)18-36-30-25(29)11-6-12-27(30)32(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,37,38)
InChIKeyXWMYEXNQJHEZMF-UHFFFAOYSA-N
MW527.54 g/mol
LogP8.10
Rot. Bonds7

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

2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid (PubChem CID 25226695) has the molecular formula C32H24F3NO3 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid
PubChem CID25226695
Molecular FormulaC32H24F3NO3
Molecular Weight527.54 g/mol
Exact Mass527.17
IUPAC Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C(=O)O)c1
InChIInChI=1S/C32H24F3NO3/c1-20-13-14-28(26(15-20)31(37)38)39-19-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)18-36-30-25(29)11-6-12-27(30)32(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,37,38)
InChIKeyXWMYEXNQJHEZMF-UHFFFAOYSA-N
XLogP8.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid (CID 25226695) is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid is Cc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid?
The InChIKey is XWMYEXNQJHEZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3NO3/c1-20-13-14-28(26(15-20)31(37)38)39-19-22-9-5-10-23(17-22)29-24(16-21-7-3-2-4-8-21)18-36-30-25(29)11-6-12-27(30)32(33,34)35/h2-15,17-18H,16,19H2,1H3,(H,37,38).
What are the key properties of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid?
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid has a molecular weight of 527.54 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-5-methylbenzoic acid is sourced from PubChem (CID 25226695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).