4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate

C16H18O7 — CID 69125283

IUPAC4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate
SMILESCCC(OC(=O)C=CC(=O)OC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C16H18O7/c1-4-13(23-15(18)10-9-14(17)21-3)16(19)22-12-7-5-11(20-2)6-8-12/h5-10,13H,4H2,1-3H3
InChIKeyTWSDTZNPAJGLJF-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.65
Rot. Bonds7

About 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate

4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate (PubChem CID 69125283) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate
PubChem CID69125283
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate
SMILESCCC(OC(=O)C=CC(=O)OC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C16H18O7/c1-4-13(23-15(18)10-9-14(17)21-3)16(19)22-12-7-5-11(20-2)6-8-12/h5-10,13H,4H2,1-3H3
InChIKeyTWSDTZNPAJGLJF-UHFFFAOYSA-N
XLogP1.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.65
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
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
bis(4-methoxyphenyl) propanedioate
CID 12000137
(4-methoxyphenyl) 2-oxoacetate
CID 165359062
(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 16661967
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate (CID 69125283) is 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate is CCC(OC(=O)C=CC(=O)OC)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate?
The InChIKey is TWSDTZNPAJGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-4-13(23-15(18)10-9-14(17)21-3)16(19)22-12-7-5-11(20-2)6-8-12/h5-10,13H,4H2,1-3H3.
What are the key properties of 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate?
4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate has a molecular weight of 322.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 69125283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).