5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C26H22N2O8 — CID 4043404

IUPAC5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C26H22N2O8/c1-14-4-6-17(10-15(14)2)28-24(30)19(23(29)27-26(28)33)11-16-5-8-20(22(12-16)34-3)35-13-18-7-9-21(36-18)25(31)32/h4-12H,13H2,1-3H3,(H,31,32)(H,27,29,33)
InChIKeyLPDBBWUHOMYZRL-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.85
Rot. Bonds7

About 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 4043404) has the molecular formula C26H22N2O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID4043404
Molecular FormulaC26H22N2O8
Molecular Weight490.47 g/mol
Exact Mass490.14
IUPAC Name5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C26H22N2O8/c1-14-4-6-17(10-15(14)2)28-24(30)19(23(29)27-26(28)33)11-16-5-8-20(22(12-16)34-3)35-13-18-7-9-21(36-18)25(31)32/h4-12H,13H2,1-3H3,(H,31,32)(H,27,29,33)
InChIKeyLPDBBWUHOMYZRL-UHFFFAOYSA-N
XLogP3.85
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.85
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'}

Analyze 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390879
5-[[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389035
5-[[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389027
methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 4030918
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
2-[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126060369
methyl 5-[[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 6272568
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
5-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3896073
methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4022048
(5E)-1-(4-bromophenyl)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6277007

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 4043404) is 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is LPDBBWUHOMYZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8/c1-14-4-6-17(10-15(14)2)28-24(30)19(23(29)27-26(28)33)11-16-5-8-20(22(12-16)34-3)35-13-18-7-9-21(36-18)25(31)32/h4-12H,13H2,1-3H3,(H,31,32)(H,27,29,33).
What are the key properties of 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 490.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4043404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).