methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C23H16N2O5 — CID 1339140

IUPACmethyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C23H16N2O5/c1-30-22(28)15-9-11-17(12-10-15)25-21(27)19(20(26)24-23(25)29)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-13H,1H3,(H,24,26,29)
InChIKeyWSDYQXIQXKTNMP-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.29
Rot. Bonds3

About methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 1339140) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID1339140
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C23H16N2O5/c1-30-22(28)15-9-11-17(12-10-15)25-21(27)19(20(26)24-23(25)29)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-13H,1H3,(H,24,26,29)
InChIKeyWSDYQXIQXKTNMP-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate with MolForge

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Related Compounds

4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126229360
(5Z)-1-methyl-5-(naphthalen-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2248707
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1353230
(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201824
methyl 4-[(5Z)-5-[[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126279665
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 2-[3-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3142401
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2289222
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 1339140) is methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is WSDYQXIQXKTNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-30-22(28)15-9-11-17(12-10-15)25-21(27)19(20(26)24-23(25)29)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-13H,1H3,(H,24,26,29).
What are the key properties of methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 400.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(naphthalen-1-ylmethylidene)-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 1339140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).