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

C35H25F3N2O4 — CID 66913611

IUPAC2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(-c2ccc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)n1
InChIInChI=1S/C35H25F3N2O4/c36-35(37,38)30-11-5-10-29-32(26(19-39-33(29)30)16-22-6-2-1-3-7-22)25-9-4-8-23(17-25)20-43-28-14-12-24(13-15-28)34-40-27(21-44-34)18-31(41)42/h1-15,17,19,21H,16,18,20H2,(H,41,42)
InChIKeyGUZCRHLVIHNYHC-UHFFFAOYSA-N
MW594.59 g/mol
LogP8.37
Rot. Bonds9

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

2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 66913611) has the molecular formula C35H25F3N2O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid
PubChem CID66913611
Molecular FormulaC35H25F3N2O4
Molecular Weight594.59 g/mol
Exact Mass594.18
IUPAC Name2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1coc(-c2ccc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)n1
InChIInChI=1S/C35H25F3N2O4/c36-35(37,38)30-11-5-10-29-32(26(19-39-33(29)30)16-22-6-2-1-3-7-22)25-9-4-8-23(17-25)20-43-28-14-12-24(13-15-28)34-40-27(21-44-34)18-31(41)42/h1-15,17,19,21H,16,18,20H2,(H,41,42)
InChIKeyGUZCRHLVIHNYHC-UHFFFAOYSA-N
XLogP8.37
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid (CID 66913611) is 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1coc(-c2ccc(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)n1.
What is the InChIKey of 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid?
The InChIKey is GUZCRHLVIHNYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3N2O4/c36-35(37,38)30-11-5-10-29-32(26(19-39-33(29)30)16-22-6-2-1-3-7-22)25-9-4-8-23(17-25)20-43-28-14-12-24(13-15-28)34-40-27(21-44-34)18-31(41)42/h1-15,17,19,21H,16,18,20H2,(H,41,42).
What are the key properties of 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid?
2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 594.59 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 66913611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).