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

C15H13N2O7- — CID 2276048

IUPAC2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-2-23-11-6-8(3-4-10(11)24-7-12(18)19)5-9-13(20)16-15(22)17-14(9)21/h3-6H,2,7H2,1H3,(H,18,19)(H2,16,17,20,21,22)/p-1
InChIKeyDXAXOOQVRQXSQL-UHFFFAOYSA-M
MW333.28 g/mol
LogP-1.04
Rot. Bonds6

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

2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2276048) has the molecular formula C15H13N2O7- and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
PubChem CID2276048
Molecular FormulaC15H13N2O7-
Molecular Weight333.28 g/mol
Exact Mass333.07
IUPAC Name2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)[O-]
InChIInChI=1S/C15H14N2O7/c1-2-23-11-6-8(3-4-10(11)24-7-12(18)19)5-9-13(20)16-15(22)17-14(9)21/h3-6H,2,7H2,1H3,(H,18,19)(H2,16,17,20,21,22)/p-1
InChIKeyDXAXOOQVRQXSQL-UHFFFAOYSA-M
XLogP-1.04
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 2164868
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
CID 7371539
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
(3E)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1H-indol-2-one
CID 2542406
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate (CID 2276048) is 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is DXAXOOQVRQXSQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O7/c1-2-23-11-6-8(3-4-10(11)24-7-12(18)19)5-9-13(20)16-15(22)17-14(9)21/h3-6H,2,7H2,1H3,(H,18,19)(H2,16,17,20,21,22)/p-1.
What are the key properties of 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate?
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 333.28 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2276048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).