[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

C25H20F6O3 — CID 122476800

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6O3/c26-24(27,28)20-9-4-18(5-10-20)15-33-22-3-1-2-17(14-22)8-13-23(32)34-16-19-6-11-21(12-7-19)25(29,30)31/h1-7,9-12,14H,8,13,15-16H2
InChIKeyXQUOJRNAWFVSHE-UHFFFAOYSA-N
MW482.42 g/mol
LogP6.98
Rot. Bonds8

About [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 122476800) has the molecular formula C25H20F6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID122476800
Molecular FormulaC25H20F6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F6O3/c26-24(27,28)20-9-4-18(5-10-20)15-33-22-3-1-2-17(14-22)8-13-23(32)34-16-19-6-11-21(12-7-19)25(29,30)31/h1-7,9-12,14H,8,13,15-16H2
InChIKeyXQUOJRNAWFVSHE-UHFFFAOYSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
CID 60605202
(2R)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-amine
CID 56989773
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
(1S)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 78930712
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158023239
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 122476800) is [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is O=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is XQUOJRNAWFVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6O3/c26-24(27,28)20-9-4-18(5-10-20)15-33-22-3-1-2-17(14-22)8-13-23(32)34-16-19-6-11-21(12-7-19)25(29,30)31/h1-7,9-12,14H,8,13,15-16H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 482.42 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 122476800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).