ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate

C28H32O4 — CID 18625918

IUPACethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32O4/c1-5-30-27(29)26(32-25-17-13-23(14-18-25)28(2,3)4)19-21-11-15-24(16-12-21)31-20-22-9-7-6-8-10-22/h6-18,26H,5,19-20H2,1-4H3
InChIKeyGTJOLLGXGDRNKO-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.12
Rot. Bonds9

About ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate

ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 18625918) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID18625918
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Nameethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32O4/c1-5-30-27(29)26(32-25-17-13-23(14-18-25)28(2,3)4)19-21-11-15-24(16-12-21)31-20-22-9-7-6-8-10-22/h6-18,26H,5,19-20H2,1-4H3
InChIKeyGTJOLLGXGDRNKO-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
CID 71545011
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
ethyl 2-(2-ethoxyphenoxy)-3-(4-methoxyphenyl)propanoate
CID 19886522
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate (CID 18625918) is ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is GTJOLLGXGDRNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c1-5-30-27(29)26(32-25-17-13-23(14-18-25)28(2,3)4)19-21-11-15-24(16-12-21)31-20-22-9-7-6-8-10-22/h6-18,26H,5,19-20H2,1-4H3.
What are the key properties of ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 432.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 18625918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).