[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate

C28H26N2O10 — CID 76571425

IUPAC[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=c2c(=O)n(C)c(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n2C)cc1OC(C)=O
InChIInChI=1S/C28H26N2O10/c1-15(31)37-23-9-7-19(13-25(23)39-17(3)33)11-21-27(35)30(6)22(28(36)29(21)5)12-20-8-10-24(38-16(2)32)26(14-20)40-18(4)34/h7-14H,1-6H3
InChIKeyLOGWDRDUODXKPQ-UHFFFAOYSA-N
MW550.52 g/mol
LogP0.44
Rot. Bonds6

About [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate

[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate (PubChem CID 76571425) has the molecular formula C28H26N2O10 and a molecular weight of 550.52 g/mol. Its IUPAC name is [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
PubChem CID76571425
Molecular FormulaC28H26N2O10
Molecular Weight550.52 g/mol
Exact Mass550.16
IUPAC Name[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=c2c(=O)n(C)c(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n2C)cc1OC(C)=O
InChIInChI=1S/C28H26N2O10/c1-15(31)37-23-9-7-19(13-25(23)39-17(3)33)11-21-27(35)30(6)22(28(36)29(21)5)12-20-8-10-24(38-16(2)32)26(14-20)40-18(4)34/h7-14H,1-6H3
InChIKeyLOGWDRDUODXKPQ-UHFFFAOYSA-N
XLogP0.44
TPSA149.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate
CID 67807441
[4-[(Z)-[(5Z)-5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl]methyl acetate
CID 67807436
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 54271325
[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 4090045
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
CID 162879298
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126318722
[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 4521869
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate (CID 76571425) is [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=c2c(=O)n(C)c(=Cc3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n2C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?
The InChIKey is LOGWDRDUODXKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O10/c1-15(31)37-23-9-7-19(13-25(23)39-17(3)33)11-21-27(35)30(6)22(28(36)29(21)5)12-20-8-10-24(38-16(2)32)26(14-20)40-18(4)34/h7-14H,1-6H3.
What are the key properties of [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?
[2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate has a molecular weight of 550.52 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[[5-[(3,4-diacetyloxyphenyl)methylidene]-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 76571425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).