2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid

C31H21F4NO3 — CID 25226327

IUPAC2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1OCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H21F4NO3/c32-25-13-6-14-26(28(25)30(37)38)39-18-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)17-36-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16-17H,15,18H2,(H,37,38)
InChIKeyJUPFLJVBOVDADP-UHFFFAOYSA-N
MW531.51 g/mol
LogP7.93
Rot. Bonds7

About 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid

2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid (PubChem CID 25226327) has the molecular formula C31H21F4NO3 and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid
PubChem CID25226327
Molecular FormulaC31H21F4NO3
Molecular Weight531.51 g/mol
Exact Mass531.15
IUPAC Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1OCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C31H21F4NO3/c32-25-13-6-14-26(28(25)30(37)38)39-18-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)17-36-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16-17H,15,18H2,(H,37,38)
InChIKeyJUPFLJVBOVDADP-UHFFFAOYSA-N
XLogP7.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 57.93
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]-6-fluorobenzoic acid?
The IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid (CID 25226327) is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1OCc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid?
The InChIKey is JUPFLJVBOVDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4NO3/c32-25-13-6-14-26(28(25)30(37)38)39-18-20-9-4-10-21(16-20)27-22(15-19-7-2-1-3-8-19)17-36-29-23(27)11-5-12-24(29)31(33,34)35/h1-14,16-17H,15,18H2,(H,37,38).
What are the key properties of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid?
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]-6-fluorobenzoic acid has a molecular weight of 531.51 g/mol, XLogP of 7.93, 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]-6-fluorobenzoic acid is sourced from PubChem (CID 25226327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).