3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate

C65H50F6N2O6 — CID 87928749

IUPAC3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.O=C(O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H26F3NO3.C32H24F3NO3/c1-39-32(38)25-12-5-11-24(17-25)21-40-27-13-6-10-23(18-27)19-29-26(16-22-8-3-2-4-9-22)20-37-31-28(29)14-7-15-30(31)33(34,35)36;33-32(34,35)29-14-6-13-27-28(25(19-36-30(27)29)15-21-7-2-1-3-8-21)18-22-9-5-12-26(17-22)39-20-23-10-4-11-24(16-23)31(37)38/h2-15,17-18,20H,16,19,21H2,1H3;1-14,16-17,19H,15,18,20H2,(H,37,38)
InChIKeyKNUXKDOSRPNIQD-UHFFFAOYSA-N
MW1069.11 g/mol
LogP15.51
Rot. Bonds16

About 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate

3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate (PubChem CID 87928749) has the molecular formula C65H50F6N2O6 and a molecular weight of 1069.11 g/mol. Its IUPAC name is 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate
PubChem CID87928749
Molecular FormulaC65H50F6N2O6
Molecular Weight1069.11 g/mol
Exact Mass1068.36
IUPAC Name3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.O=C(O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H26F3NO3.C32H24F3NO3/c1-39-32(38)25-12-5-11-24(17-25)21-40-27-13-6-10-23(18-27)19-29-26(16-22-8-3-2-4-9-22)20-37-31-28(29)14-7-15-30(31)33(34,35)36;33-32(34,35)29-14-6-13-27-28(25(19-36-30(27)29)15-21-7-2-1-3-8-21)18-22-9-5-12-26(17-22)39-20-23-10-4-11-24(16-23)31(37)38/h2-15,17-18,20H,16,19,21H2,1H3;1-14,16-17,19H,15,18,20H2,(H,37,38)
InChIKeyKNUXKDOSRPNIQD-UHFFFAOYSA-N
XLogP15.51
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.11
LogP ≤ 515.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate (CID 87928749) is 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.O=C(O)c1cccc(COc2cccc(Cc3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate?
The InChIKey is KNUXKDOSRPNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO3.C32H24F3NO3/c1-39-32(38)25-12-5-11-24(17-25)21-40-27-13-6-10-23(18-27)19-29-26(16-22-8-3-2-4-9-22)20-37-31-28(29)14-7-15-30(31)33(34,35)36;33-32(34,35)29-14-6-13-27-28(25(19-36-30(27)29)15-21-7-2-1-3-8-21)18-22-9-5-12-26(17-22)39-20-23-10-4-11-24(16-23)31(37)38/h2-15,17-18,20H,16,19,21H2,1H3;1-14,16-17,19H,15,18,20H2,(H,37,38).
What are the key properties of 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate?
3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate has a molecular weight of 1069.11 g/mol, XLogP of 15.51, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoic acid;methyl 3-[[3-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 87928749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).