2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

C20H15N2O6- — CID 6996879

IUPAC2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H16N2O6/c23-17(24)12-28-16-9-5-4-8-14(16)10-15-18(25)21-20(27)22(19(15)26)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,23,24)(H,21,25,27)/p-1
InChIKeyUHLZOSNTPWPXNK-UHFFFAOYSA-M
MW379.35 g/mol
LogP0.48
Rot. Bonds6

About 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate

2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 6996879) has the molecular formula C20H15N2O6- and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
PubChem CID6996879
Molecular FormulaC20H15N2O6-
Molecular Weight379.35 g/mol
Exact Mass379.09
IUPAC Name2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H16N2O6/c23-17(24)12-28-16-9-5-4-8-14(16)10-15-18(25)21-20(27)22(19(15)26)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,23,24)(H,21,25,27)/p-1
InChIKeyUHLZOSNTPWPXNK-UHFFFAOYSA-M
XLogP0.48
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179499
(5E)-1-benzyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1331298
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126196502
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3617867
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (CID 6996879) is 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is O=C([O-])COc1ccccc1C=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is UHLZOSNTPWPXNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O6/c23-17(24)12-28-16-9-5-4-8-14(16)10-15-18(25)21-20(27)22(19(15)26)11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H,23,24)(H,21,25,27)/p-1.
What are the key properties of 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 379.35 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 6996879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).