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

C28H24N2O6 — CID 4539310

IUPACmethyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(C(=O)OC)cc4)c3)C2=O)cc1
InChIInChI=1S/C28H24N2O6/c1-3-18-9-13-22(14-10-18)30-26(32)24(25(31)29-28(30)34)16-20-5-4-6-23(15-20)36-17-19-7-11-21(12-8-19)27(33)35-2/h4-16H,3,17H2,1-2H3,(H,29,31,34)
InChIKeyJRZSODZPMXVTSV-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.28
Rot. Bonds7

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

methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 4539310) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID4539310
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Namemethyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(C(=O)OC)cc4)c3)C2=O)cc1
InChIInChI=1S/C28H24N2O6/c1-3-18-9-13-22(14-10-18)30-26(32)24(25(31)29-28(30)34)16-20-5-4-6-23(15-20)36-17-19-7-11-21(12-8-19)27(33)35-2/h4-16H,3,17H2,1-2H3,(H,29,31,34)
InChIKeyJRZSODZPMXVTSV-UHFFFAOYSA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
methyl 4-[[3-[[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4540239
[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 6045452
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
methyl 4-[(5Z)-5-[[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126268337
N-(4-methoxyphenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126389633
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1319353
N-[4-[[5-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 3556991
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (CID 4539310) is methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(C(=O)OC)cc4)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is JRZSODZPMXVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-3-18-9-13-22(14-10-18)30-26(32)24(25(31)29-28(30)34)16-20-5-4-6-23(15-20)36-17-19-7-11-21(12-8-19)27(33)35-2/h4-16H,3,17H2,1-2H3,(H,29,31,34).
What are the key properties of methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 484.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 4539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).