methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate

C27H24F6O4 — CID 86749907

IUPACmethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate
SMILESCOC(=O)COC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24F6O4/c1-35-24(34)17-37-23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-36-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3
InChIKeyMRGKNEGHDOAOQQ-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.63
Rot. Bonds10

About methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate

methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate (PubChem CID 86749907) has the molecular formula C27H24F6O4 and a molecular weight of 526.47 g/mol. Its IUPAC name is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate
PubChem CID86749907
Molecular FormulaC27H24F6O4
Molecular Weight526.47 g/mol
Exact Mass526.16
IUPAC Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate
SMILESCOC(=O)COC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24F6O4/c1-35-24(34)17-37-23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-36-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3
InChIKeyMRGKNEGHDOAOQQ-UHFFFAOYSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]acetamide
CID 19049368
bis(2-amino-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]acetamide);oxalic acid
CID 173329831
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetic acid
CID 10141196
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-N-(2H-tetrazol-5-ylmethyl)ethanamine
CID 22859118
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride
CID 19419209

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate?
The IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate (CID 86749907) is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate is COC(=O)COC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate?
The InChIKey is MRGKNEGHDOAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6O4/c1-35-24(34)17-37-23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-36-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3.
What are the key properties of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate?
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate has a molecular weight of 526.47 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]oxyacetate is sourced from PubChem (CID 86749907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).