4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C25H16ClN2O6- — CID 2288765

IUPAC4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESO=C1NC(=O)N(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C25H17ClN2O6/c26-20-7-3-1-6-17(20)14-34-21-8-4-2-5-16(21)13-19-22(29)27-25(33)28(23(19)30)18-11-9-15(10-12-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/p-1/b19-13+
InChIKeyWXAAQMQCTYZKOD-CPNJWEJPSA-M
MW475.86 g/mol
LogP2.95
Rot. Bonds6

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

4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 2288765) has the molecular formula C25H16ClN2O6- and a molecular weight of 475.86 g/mol. Its IUPAC name is 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Name4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID2288765
Molecular FormulaC25H16ClN2O6-
Molecular Weight475.86 g/mol
Exact Mass475.07
IUPAC Name4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESO=C1NC(=O)N(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C25H17ClN2O6/c26-20-7-3-1-6-17(20)14-34-21-8-4-2-5-16(21)13-19-22(29)27-25(33)28(23(19)30)18-11-9-15(10-12-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/p-1/b19-13+
InChIKeyWXAAQMQCTYZKOD-CPNJWEJPSA-M
XLogP2.95
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 52.95
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'}

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Related Compounds

(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3303347
4-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2289222
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063296
(5E)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126054248
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
2-[2-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179499
5-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900870
(5Z)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287016
(5E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287015

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 2288765) is 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is O=C1NC(=O)N(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1Cl.
What is the InChIKey of 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is WXAAQMQCTYZKOD-CPNJWEJPSA-M. The full InChI is InChI=1S/C25H17ClN2O6/c26-20-7-3-1-6-17(20)14-34-21-8-4-2-5-16(21)13-19-22(29)27-25(33)28(23(19)30)18-11-9-15(10-12-18)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/p-1/b19-13+.
What are the key properties of 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 475.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 2288765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).