[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate

C27H27F3O6 — CID 162581723

IUPAC[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(O)C(C)(OC(=O)C(F)(F)F)c2c(C)cc(OCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C27H27F3O6/c1-17-14-21(35-16-18-8-6-5-7-9-18)15-22(34-4)23(17)26(2,36-25(32)27(28,29)30)24(31)19-10-12-20(33-3)13-11-19/h5-15,24,31H,16H2,1-4H3
InChIKeyJOUZCIKPXWRLLD-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.65
Rot. Bonds9

About [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate

[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 162581723) has the molecular formula C27H27F3O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID162581723
Molecular FormulaC27H27F3O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(O)C(C)(OC(=O)C(F)(F)F)c2c(C)cc(OCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C27H27F3O6/c1-17-14-21(35-16-18-8-6-5-7-9-18)15-22(34-4)23(17)26(2,36-25(32)27(28,29)30)24(31)19-10-12-20(33-3)13-11-19/h5-15,24,31H,16H2,1-4H3
InChIKeyJOUZCIKPXWRLLD-UHFFFAOYSA-N
XLogP5.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(4-methoxyphenyl) (2S,3R)-3-hydroxy-2-methyl-3-phenyl-2-phenylmethoxypropanoate
CID 10894477
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69354009
2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
CID 102239440
(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol
CID 166448543
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005146

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate (CID 162581723) is [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate is COc1ccc(C(O)C(C)(OC(=O)C(F)(F)F)c2c(C)cc(OCc3ccccc3)cc2OC)cc1.
What is the InChIKey of [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is JOUZCIKPXWRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6/c1-17-14-21(35-16-18-8-6-5-7-9-18)15-22(34-4)23(17)26(2,36-25(32)27(28,29)30)24(31)19-10-12-20(33-3)13-11-19/h5-15,24,31H,16H2,1-4H3.
What are the key properties of [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate?
[1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 504.50 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162581723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).