ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate

C26H26O5 — CID 162742859

IUPACethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26O5/c1-3-29-26(28)16-14-24(27)23-17-22(31-21-11-9-19(2)10-12-21)13-15-25(23)30-18-20-7-5-4-6-8-20/h4-13,15,17H,3,14,16,18H2,1-2H3
InChIKeyDWPGZTQQPLYTLO-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.89
Rot. Bonds10

About ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate

ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate (PubChem CID 162742859) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
PubChem CID162742859
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Nameethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26O5/c1-3-29-26(28)16-14-24(27)23-17-22(31-21-11-9-19(2)10-12-21)13-15-25(23)30-18-20-7-5-4-6-8-20/h4-13,15,17H,3,14,16,18H2,1-2H3
InChIKeyDWPGZTQQPLYTLO-UHFFFAOYSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742813
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
2-chloro-1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267164
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
1-methyl-4-(2-phenylmethoxyphenoxy)benzene
CID 12993342
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate (CID 162742859) is ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(Oc2ccc(C)cc2)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The InChIKey is DWPGZTQQPLYTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-3-29-26(28)16-14-24(27)23-17-22(31-21-11-9-19(2)10-12-21)13-15-25(23)30-18-20-7-5-4-6-8-20/h4-13,15,17H,3,14,16,18H2,1-2H3.
What are the key properties of ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate has a molecular weight of 418.49 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).