benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate

C26H34O6 — CID 171077476

IUPACbenzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
SMILESCCOC(=O)Cc1cccc(C(C)(CCOC(C)(C)CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H34O6/c1-5-30-23(28)17-21-12-9-13-22(16-21)26(4,14-15-32-25(2,3)19-27)24(29)31-18-20-10-7-6-8-11-20/h6-13,16,27H,5,14-15,17-19H2,1-4H3
InChIKeyCISHBVNIDFRSBC-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.97
Rot. Bonds12

About benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate

benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate (PubChem CID 171077476) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
PubChem CID171077476
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Namebenzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
SMILESCCOC(=O)Cc1cccc(C(C)(CCOC(C)(C)CO)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H34O6/c1-5-30-23(28)17-21-12-9-13-22(16-21)26(4,14-15-32-25(2,3)19-27)24(29)31-18-20-10-7-6-8-11-20/h6-13,16,27H,5,14-15,17-19H2,1-4H3
InChIKeyCISHBVNIDFRSBC-UHFFFAOYSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
tert-butyl 4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-(3-methylphenyl)-2-(phenylmethoxymethyl)butanoate
CID 171077914
ethyl 2-phenylacetate
CID 7590
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
benzyl 2-amino-2-phenylpropanoate
CID 54322564
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
ethyl 2-phenylacetate;hydrate
CID 141257001
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078568
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate?
The IUPAC name of benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate (CID 171077476) is benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate.
What is the SMILES notation for benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate?
The canonical SMILES for benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate is CCOC(=O)Cc1cccc(C(C)(CCOC(C)(C)CO)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate?
The InChIKey is CISHBVNIDFRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-5-30-23(28)17-21-12-9-13-22(16-21)26(4,14-15-32-25(2,3)19-27)24(29)31-18-20-10-7-6-8-11-20/h6-13,16,27H,5,14-15,17-19H2,1-4H3.
What are the key properties of benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate?
benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate has a molecular weight of 442.55 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate is sourced from PubChem (CID 171077476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).