2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid

C20H16N2O6 — CID 5159306

IUPAC2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C(=O)O
InChIInChI=1S/C20H16N2O6/c1-2-28-16-9-8-12(10-14(16)19(25)26)11-15-17(23)21-20(27)22(18(15)24)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,25,26)(H,21,23,27)
InChIKeyDEDCMYBBYBQICO-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.45
Rot. Bonds5

About 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid

2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid (PubChem CID 5159306) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
PubChem CID5159306
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
SMILESCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C(=O)O
InChIInChI=1S/C20H16N2O6/c1-2-28-16-9-8-12(10-14(16)19(25)26)11-15-17(23)21-20(27)22(18(15)24)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,25,26)(H,21,23,27)
InChIKeyDEDCMYBBYBQICO-UHFFFAOYSA-N
XLogP2.45
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 126055623
(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126215902
5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 2890225
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid (CID 5159306) is 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid is CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid?
The InChIKey is DEDCMYBBYBQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-2-28-16-9-8-12(10-14(16)19(25)26)11-15-17(23)21-20(27)22(18(15)24)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,25,26)(H,21,23,27).
What are the key properties of 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid?
2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 5159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).