methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate

C16H20O7 — CID 54473512

IUPACmethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)COc1cc(OC)ccc1C(CC=O)C(=O)OC
InChIInChI=1S/C16H20O7/c1-4-22-15(18)10-23-14-9-11(20-2)5-6-12(14)13(7-8-17)16(19)21-3/h5-6,8-9,13H,4,7,10H2,1-3H3
InChIKeyXJYJXAGRYIQNTI-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.48
Rot. Bonds9

About methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate

methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate (PubChem CID 54473512) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate
PubChem CID54473512
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namemethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)COc1cc(OC)ccc1C(CC=O)C(=O)OC
InChIInChI=1S/C16H20O7/c1-4-22-15(18)10-23-14-9-11(20-2)5-6-12(14)13(7-8-17)16(19)21-3/h5-6,8-9,13H,4,7,10H2,1-3H3
InChIKeyXJYJXAGRYIQNTI-UHFFFAOYSA-N
XLogP1.48
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
CID 67323793
3-amino-2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117350484
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
ethyl 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
propan-2-yl 2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]acetate
CID 82002031
2-[2-(1-hydroxyethyl)-5-methoxyphenoxy]acetamide
CID 82001157
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
3-(2,4-dimethoxyphenyl)butanal
CID 83834095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate (CID 54473512) is methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate is CCOC(=O)COc1cc(OC)ccc1C(CC=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate?
The InChIKey is XJYJXAGRYIQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-4-22-15(18)10-23-14-9-11(20-2)5-6-12(14)13(7-8-17)16(19)21-3/h5-6,8-9,13H,4,7,10H2,1-3H3.
What are the key properties of methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate?
methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate has a molecular weight of 324.33 g/mol, XLogP of 1.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-methoxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 54473512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).