5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid

C19H13ClN2O6 — CID 2890225

IUPAC5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C19H13ClN2O6/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)21-19(27)22(17(14)24)12-5-3-11(20)4-6-12/h2-9H,1H3,(H,25,26)(H,21,23,27)
InChIKeyAMXZIJCRTPDPJL-UHFFFAOYSA-N
MW400.77 g/mol
LogP2.71
Rot. Bonds4

About 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid

5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid (PubChem CID 2890225) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
PubChem CID2890225
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C19H13ClN2O6/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)21-19(27)22(17(14)24)12-5-3-11(20)4-6-12/h2-9H,1H3,(H,25,26)(H,21,23,27)
InChIKeyAMXZIJCRTPDPJL-UHFFFAOYSA-N
XLogP2.71
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 52.71
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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Related Compounds

5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 126055623
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
CID 5159306
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5223994
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 2883879
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid (CID 2890225) is 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid is COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)O.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The InChIKey is AMXZIJCRTPDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)21-19(27)22(17(14)24)12-5-3-11(20)4-6-12/h2-9H,1H3,(H,25,26)(H,21,23,27).
What are the key properties of 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid has a molecular weight of 400.77 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2890225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).