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

C23H22N2O4 — CID 67807441

IUPAC[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C23H22N2O4/c1-16(26)29-15-19-11-9-18(10-12-19)14-21-23(28)24(2)20(22(27)25(21)3)13-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
InChIKeyWJHQBOOOPABBMS-UHFFFAOYSA-N
MW390.44 g/mol
LogP0.80
Rot. Bonds4

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

[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate (PubChem CID 67807441) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate
PubChem CID67807441
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C23H22N2O4/c1-16(26)29-15-19-11-9-18(10-12-19)14-21-23(28)24(2)20(22(27)25(21)3)13-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
InChIKeyWJHQBOOOPABBMS-UHFFFAOYSA-N
XLogP0.80
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate with MolForge

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Related Compounds

[4-[(Z)-[(5Z)-5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl]methyl acetate
CID 67807436
benzyl acetate
CID 8785
(3Z,6Z)-3-benzylidene-6-[(4-ethoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
CID 67790217
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;formonitrile
CID 175329925
[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
CID 68846908
benzyl acetate;dodecane
CID 138609592
benzyl acetate;carbon monoxide;chromium
CID 11196913
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
benzyl acetate;benzyl benzoate
CID 158805672
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902

Frequently Asked Questions

What is the IUPAC name of [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate?
The IUPAC name of [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate (CID 67807441) is [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(C=c2c(=O)n(C)c(=Cc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate?
The InChIKey is WJHQBOOOPABBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16(26)29-15-19-11-9-18(10-12-19)14-21-23(28)24(2)20(22(27)25(21)3)13-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3.
What are the key properties of [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate?
[4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate has a molecular weight of 390.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-benzylidene-1,4-dimethyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methyl acetate is sourced from PubChem (CID 67807441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).