methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C27H20ClN3O7 — CID 126229360

IUPACmethyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H20ClN3O7/c1-37-26(35)16-6-12-20(13-7-16)31-25(34)21(24(33)30-27(31)36)14-17-4-2-3-5-22(17)38-15-23(32)29-19-10-8-18(28)9-11-19/h2-14H,15H2,1H3,(H,29,32)(H,30,33,36)/b21-14+
InChIKeyFGYXVDGQPCEPFJ-KGENOOAVSA-N
MW533.92 g/mol
LogP3.81
Rot. Bonds7

About methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126229360) has the molecular formula C27H20ClN3O7 and a molecular weight of 533.92 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID126229360
Molecular FormulaC27H20ClN3O7
Molecular Weight533.92 g/mol
Exact Mass533.10
IUPAC Namemethyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H20ClN3O7/c1-37-26(35)16-6-12-20(13-7-16)31-25(34)21(24(33)30-27(31)36)14-17-4-2-3-5-22(17)38-15-23(32)29-19-10-8-18(28)9-11-19/h2-14H,15H2,1H3,(H,29,32)(H,30,33,36)/b21-14+
InChIKeyFGYXVDGQPCEPFJ-KGENOOAVSA-N
XLogP3.81
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.92
LogP ≤ 53.81
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 methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264564
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
2-[2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126226319
2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051834
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126227936
2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384176
2-[2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126224784
2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126233272
2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126389260
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126262253
N-(3,4-dimethylphenyl)-2-[2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264511

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126229360) is methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is FGYXVDGQPCEPFJ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H20ClN3O7/c1-37-26(35)16-6-12-20(13-7-16)31-25(34)21(24(33)30-27(31)36)14-17-4-2-3-5-22(17)38-15-23(32)29-19-10-8-18(28)9-11-19/h2-14H,15H2,1H3,(H,29,32)(H,30,33,36)/b21-14+.
What are the key properties of methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 533.92 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126229360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).