ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate

C27H28O5 — CID 23204307

IUPACethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(C)=O)c1ccccc1
InChIInChI=1S/C27H28O5/c1-3-30-27(29)17-16-25(22-12-8-5-9-13-22)32-26-18-23(14-15-24(26)20(2)28)31-19-21-10-6-4-7-11-21/h4-15,18,25H,3,16-17,19H2,1-2H3
InChIKeyZOVIORDYUTYOSO-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.93
Rot. Bonds11

About ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate

ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate (PubChem CID 23204307) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
PubChem CID23204307
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Nameethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(C)=O)c1ccccc1
InChIInChI=1S/C27H28O5/c1-3-30-27(29)17-16-25(22-12-8-5-9-13-22)32-26-18-23(14-15-24(26)20(2)28)31-19-21-10-6-4-7-11-21/h4-15,18,25H,3,16-17,19H2,1-2H3
InChIKeyZOVIORDYUTYOSO-UHFFFAOYSA-N
XLogP5.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 143539382
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate?
The IUPAC name of ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate (CID 23204307) is ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate?
The canonical SMILES for ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate is CCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(C)=O)c1ccccc1.
What is the InChIKey of ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate?
The InChIKey is ZOVIORDYUTYOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-3-30-27(29)17-16-25(22-12-8-5-9-13-22)32-26-18-23(14-15-24(26)20(2)28)31-19-21-10-6-4-7-11-21/h4-15,18,25H,3,16-17,19H2,1-2H3.
What are the key properties of ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate?
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate has a molecular weight of 432.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate is sourced from PubChem (CID 23204307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).