ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate

C26H28O4 — CID 138513593

IUPACethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C26H28O4/c1-3-28-26(27)16-20(2)24-15-14-23(29-18-21-10-6-4-7-11-21)17-25(24)30-19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3
InChIKeyAXXFSLWRMISUOC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.90
Rot. Bonds10

About ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate

ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate (PubChem CID 138513593) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
PubChem CID138513593
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Nameethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C26H28O4/c1-3-28-26(27)16-20(2)24-15-14-23(29-18-21-10-6-4-7-11-21)17-25(24)30-19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3
InChIKeyAXXFSLWRMISUOC-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
CID 129246220
2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
CID 129246167
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
ethyl 2-cyano-2-(4-methoxy-2-phenylmethoxyphenyl)acetate
CID 138968204
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
ethyl 5-(4,5-dimethoxy-2-phenylmethoxyphenyl)hexanoate
CID 10667877
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate?
The IUPAC name of ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate (CID 138513593) is ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate.
What is the SMILES notation for ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate?
The canonical SMILES for ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate is CCOC(=O)CC(C)c1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate?
The InChIKey is AXXFSLWRMISUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-3-28-26(27)16-20(2)24-15-14-23(29-18-21-10-6-4-7-11-21)17-25(24)30-19-22-12-8-5-9-13-22/h4-15,17,20H,3,16,18-19H2,1-2H3.
What are the key properties of ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate?
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate has a molecular weight of 404.51 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate is sourced from PubChem (CID 138513593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).