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

C25H25FO4 — CID 69353995

IUPACethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCc2ccccc2)cc1)Oc1cccc(F)c1
InChIInChI=1S/C25H25FO4/c1-3-28-24(27)25(2,30-23-11-7-10-21(26)16-23)17-19-12-14-22(15-13-19)29-18-20-8-5-4-6-9-20/h4-16H,3,17-18H2,1-2H3
InChIKeyTXCCQHKQBUYDRI-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.35
Rot. Bonds9

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

ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 69353995) has the molecular formula C25H25FO4 and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID69353995
Molecular FormulaC25H25FO4
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCc2ccccc2)cc1)Oc1cccc(F)c1
InChIInChI=1S/C25H25FO4/c1-3-28-24(27)25(2,30-23-11-7-10-21(26)16-23)17-19-12-14-22(15-13-19)29-18-20-8-5-4-6-9-20/h4-16H,3,17-18H2,1-2H3
InChIKeyTXCCQHKQBUYDRI-UHFFFAOYSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69354009
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
ethyl 2-(3,4-difluorophenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69319839
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 3-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoate
CID 69354707
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (CID 69353995) is ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(C)(Cc1ccc(OCc2ccccc2)cc1)Oc1cccc(F)c1.
What is the InChIKey of ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is TXCCQHKQBUYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO4/c1-3-28-24(27)25(2,30-23-11-7-10-21(26)16-23)17-19-12-14-22(15-13-19)29-18-20-8-5-4-6-9-20/h4-16H,3,17-18H2,1-2H3.
What are the key properties of ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 408.47 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 69353995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).