ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate

C25H25FO5 — CID 69354009

IUPACethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Oc1cccc(F)c1)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25FO5/c1-3-29-24(28)25(2,31-22-11-7-10-20(26)16-22)23(27)19-12-14-21(15-13-19)30-17-18-8-5-4-6-9-18/h4-16,23,27H,3,17H2,1-2H3
InChIKeyYYFQJEBBXISDNF-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.84
Rot. Bonds9

About ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate

ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 69354009) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID69354009
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Nameethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Oc1cccc(F)c1)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25FO5/c1-3-29-24(28)25(2,31-22-11-7-10-20(26)16-22)23(27)19-12-14-21(15-13-19)30-17-18-8-5-4-6-9-18/h4-16,23,27H,3,17H2,1-2H3
InChIKeyYYFQJEBBXISDNF-UHFFFAOYSA-N
XLogP4.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353979
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353995
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
2-(4-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 21084310
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
ethyl 3-(4-fluorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
CID 91930691

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (CID 69354009) is ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(C)(Oc1cccc(F)c1)C(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is YYFQJEBBXISDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-3-29-24(28)25(2,31-22-11-7-10-20(26)16-22)23(27)19-12-14-21(15-13-19)30-17-18-8-5-4-6-9-18/h4-16,23,27H,3,17H2,1-2H3.
What are the key properties of ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 424.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 69354009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).