1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate

C15H16O7 — CID 69126314

IUPAC1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O7/c1-3-20-13(16)8-9-14(17)21-10-15(18)22-12-6-4-11(19-2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyYYHYSFDDTIXLDB-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.26
Rot. Bonds7

About 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate

1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate (PubChem CID 69126314) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
PubChem CID69126314
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H16O7/c1-3-20-13(16)8-9-14(17)21-10-15(18)22-12-6-4-11(19-2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyYYHYSFDDTIXLDB-UHFFFAOYSA-N
XLogP1.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate
CID 69126144
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
CID 69125146
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate (CID 69126314) is 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate is CCOC(=O)C=CC(=O)OCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate?
The InChIKey is YYHYSFDDTIXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-3-20-13(16)8-9-14(17)21-10-15(18)22-12-6-4-11(19-2)5-7-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate?
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate is sourced from PubChem (CID 69126314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).