ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate

C27H28O4 — CID 10549831

IUPACethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(CC)cc1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28O4/c1-4-20-11-13-21(14-12-20)19-27(3,26(29)30-5-2)31-24-17-15-23(16-18-24)25(28)22-9-7-6-8-10-22/h6-18H,4-5,19H2,1-3H3
InChIKeyYGWZFIVYTCOCTM-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.42
Rot. Bonds9

About ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate

ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate (PubChem CID 10549831) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
PubChem CID10549831
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Nameethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(CC)cc1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28O4/c1-4-20-11-13-21(14-12-20)19-27(3,26(29)30-5-2)31-24-17-15-23(16-18-24)25(28)22-9-7-6-8-10-22/h6-18H,4-5,19H2,1-3H3
InChIKeyYGWZFIVYTCOCTM-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353995
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl 2-(3,4-difluorophenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69319839
ethyl 2-(4-cyclohexylphenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69314782
[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-phenylmethanone
CID 145160096
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 2-methyl-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoate
CID 20823135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate (CID 10549831) is ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate is CCOC(=O)C(C)(Cc1ccc(CC)cc1)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate?
The InChIKey is YGWZFIVYTCOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-4-20-11-13-21(14-12-20)19-27(3,26(29)30-5-2)31-24-17-15-23(16-18-24)25(28)22-9-7-6-8-10-22/h6-18H,4-5,19H2,1-3H3.
What are the key properties of ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate?
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate has a molecular weight of 416.52 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate is sourced from PubChem (CID 10549831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).