ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate

C19H26O6 — CID 11727819

IUPACethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
SMILESCCOC(=O)CC(=O)c1cc(CC(CC)C(=O)OCC)ccc1OC
InChIInChI=1S/C19H26O6/c1-5-14(19(22)25-7-3)10-13-8-9-17(23-4)15(11-13)16(20)12-18(21)24-6-2/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyYXIOSENYDIQSGN-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.96
Rot. Bonds10

About ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate

ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate (PubChem CID 11727819) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
PubChem CID11727819
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Nameethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
SMILESCCOC(=O)CC(=O)c1cc(CC(CC)C(=O)OCC)ccc1OC
InChIInChI=1S/C19H26O6/c1-5-14(19(22)25-7-3)10-13-8-9-17(23-4)15(11-13)16(20)12-18(21)24-6-2/h8-9,11,14H,5-7,10,12H2,1-4H3
InChIKeyYXIOSENYDIQSGN-UHFFFAOYSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 10874221
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
2-ethyl-4-(5-ethyl-2-methoxyphenyl)-4-oxobutanoic acid
CID 70453795
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
CID 43148359
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate (CID 11727819) is ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate is CCOC(=O)CC(=O)c1cc(CC(CC)C(=O)OCC)ccc1OC.
What is the InChIKey of ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate?
The InChIKey is YXIOSENYDIQSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-5-14(19(22)25-7-3)10-13-8-9-17(23-4)15(11-13)16(20)12-18(21)24-6-2/h8-9,11,14H,5-7,10,12H2,1-4H3.
What are the key properties of ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate?
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate has a molecular weight of 350.41 g/mol, XLogP of 2.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate is sourced from PubChem (CID 11727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).