bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate

C26H28O10 — CID 142671274

IUPACbis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
SMILESCOc1ccc(OC(=O)C(C)COC(=O)/C=C/C(=O)OCC(C)C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28O10/c1-17(25(29)35-21-9-5-19(31-3)6-10-21)15-33-23(27)13-14-24(28)34-16-18(2)26(30)36-22-11-7-20(32-4)8-12-22/h5-14,17-18H,15-16H2,1-4H3/b14-13+
InChIKeyREENKSJFRYGNPQ-BUHFOSPRSA-N
MW500.50 g/mol
LogP3.13
Rot. Bonds12

About bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate

bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate (PubChem CID 142671274) has the molecular formula C26H28O10 and a molecular weight of 500.50 g/mol. Its IUPAC name is bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
PubChem CID142671274
Molecular FormulaC26H28O10
Molecular Weight500.50 g/mol
Exact Mass500.17
IUPAC Namebis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
SMILESCOc1ccc(OC(=O)C(C)COC(=O)/C=C/C(=O)OCC(C)C(=O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28O10/c1-17(25(29)35-21-9-5-19(31-3)6-10-21)15-33-23(27)13-14-24(28)34-16-18(2)26(30)36-22-11-7-20(32-4)8-12-22/h5-14,17-18H,15-16H2,1-4H3/b14-13+
InChIKeyREENKSJFRYGNPQ-BUHFOSPRSA-N
XLogP3.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate?
The IUPAC name of bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate (CID 142671274) is bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate?
The canonical SMILES for bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate is COc1ccc(OC(=O)C(C)COC(=O)/C=C/C(=O)OCC(C)C(=O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate?
The InChIKey is REENKSJFRYGNPQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28O10/c1-17(25(29)35-21-9-5-19(31-3)6-10-21)15-33-23(27)13-14-24(28)34-16-18(2)26(30)36-22-11-7-20(32-4)8-12-22/h5-14,17-18H,15-16H2,1-4H3/b14-13+.
What are the key properties of bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate?
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate has a molecular weight of 500.50 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate is sourced from PubChem (CID 142671274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).