methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C26H22N2O8 — CID 4030918

IUPACmethyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)o1
InChIInChI=1S/C26H22N2O8/c1-15-5-4-6-17(11-15)28-24(30)19(23(29)27-26(28)32)12-16-7-9-20(22(13-16)33-2)35-14-18-8-10-21(36-18)25(31)34-3/h4-13H,14H2,1-3H3,(H,27,29,32)
InChIKeyIWUFEVKWFRQCSI-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.63
Rot. Bonds7

About methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 4030918) has the molecular formula C26H22N2O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID4030918
Molecular FormulaC26H22N2O8
Molecular Weight490.47 g/mol
Exact Mass490.14
IUPAC Namemethyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)o1
InChIInChI=1S/C26H22N2O8/c1-15-5-4-6-17(11-15)28-24(30)19(23(29)27-26(28)32)12-16-7-9-20(22(13-16)33-2)35-14-18-8-10-21(36-18)25(31)34-3/h4-13H,14H2,1-3H3,(H,27,29,32)
InChIKeyIWUFEVKWFRQCSI-UHFFFAOYSA-N
XLogP3.63
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

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
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-[[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 4043404
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
methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 47013724
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-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 6174688
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1348148
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
methyl 5-[[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398646
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4993225

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of 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) is methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2OC)o1.
What is the InChIKey of methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is IWUFEVKWFRQCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8/c1-15-5-4-6-17(11-15)28-24(30)19(23(29)27-26(28)32)12-16-7-9-20(22(13-16)33-2)35-14-18-8-10-21(36-18)25(31)34-3/h4-13H,14H2,1-3H3,(H,27,29,32).
What are the key properties of methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 490.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 4030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).