[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate

C25H26N2O5 — CID 54087734

IUPAC[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate
SMILESCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(OC(=O)CC(C)(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N2O5/c1-25(2,3)15-22(28)32-19-11-7-17(8-12-19)14-21-24(30)26-20(23(29)27-21)13-16-5-9-18(31-4)10-6-16/h5-14H,15H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyMRQVFIGWDAHTEY-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.07
Rot. Bonds5

About [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate

[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 54087734) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate
PubChem CID54087734
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate
SMILESCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(OC(=O)CC(C)(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C25H26N2O5/c1-25(2,3)15-22(28)32-19-11-7-17(8-12-19)14-21-24(30)26-20(23(29)27-21)13-16-5-9-18(31-4)10-6-16/h5-14H,15H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyMRQVFIGWDAHTEY-UHFFFAOYSA-N
XLogP2.07
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate (CID 54087734) is [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate is COc1ccc(C=c2[nH]c(=O)c(=Cc3ccc(OC(=O)CC(C)(C)C)cc3)[nH]c2=O)cc1.
What is the InChIKey of [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is MRQVFIGWDAHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-25(2,3)15-22(28)32-19-11-7-17(8-12-19)14-21-24(30)26-20(23(29)27-21)13-16-5-9-18(31-4)10-6-16/h5-14H,15H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate?
[4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 434.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-methoxyphenyl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 54087734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).