3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate

C25H28O10 — CID 24677627

IUPAC3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C25H28O10/c1-16(26)18-6-8-20(22(12-18)30-3)34-14-24(28)32-10-5-11-33-25(29)15-35-21-9-7-19(17(2)27)13-23(21)31-4/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyFRXJDJPCXGTBJO-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.04
Rot. Bonds14

About 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate

3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 24677627) has the molecular formula C25H28O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID24677627
Molecular FormulaC25H28O10
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C25H28O10/c1-16(26)18-6-8-20(22(12-18)30-3)34-14-24(28)32-10-5-11-33-25(29)15-35-21-9-7-19(17(2)27)13-23(21)31-4/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyFRXJDJPCXGTBJO-UHFFFAOYSA-N
XLogP3.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902728
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55479722
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
[(E)-3-phenylprop-2-enyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526137
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539686
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 29220332
2-(4-acetyl-2-methoxyphenoxy)-1-phenylethanone
CID 60627046
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7486792
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539752

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 24677627) is 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCCCOC(=O)COc1ccc(C(C)=O)cc1OC.
What is the InChIKey of 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is FRXJDJPCXGTBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O10/c1-16(26)18-6-8-20(22(12-18)30-3)34-14-24(28)32-10-5-11-33-25(29)15-35-21-9-7-19(17(2)27)13-23(21)31-4/h6-9,12-13H,5,10-11,14-15H2,1-4H3.
What are the key properties of 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate?
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 488.49 g/mol, XLogP of 3.04, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 24677627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).