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

C20H15BrN2O6 — CID 2893582

IUPACmethyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN2O6/c1-28-17(24)11-29-16-5-3-2-4-12(16)10-15-18(25)22-20(27)23(19(15)26)14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,22,25,27)
InChIKeyWBCIIHHVCCLPKH-UHFFFAOYSA-N
MW459.25 g/mol
LogP2.67
Rot. Bonds5

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

methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2893582) has the molecular formula C20H15BrN2O6 and a molecular weight of 459.25 g/mol. Its IUPAC name is methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID2893582
Molecular FormulaC20H15BrN2O6
Molecular Weight459.25 g/mol
Exact Mass458.01
IUPAC Namemethyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H15BrN2O6/c1-28-17(24)11-29-16-5-3-2-4-12(16)10-15-18(25)22-20(27)23(19(15)26)14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,22,25,27)
InChIKeyWBCIIHHVCCLPKH-UHFFFAOYSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 52.67
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

methyl 2-[2-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1341233
(5Z)-1-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1378037
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
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
CID 126051682
2-[4-bromo-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126379719
ethyl 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368947
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823
(5E)-1-(4-bromophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533547
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 2893582) is methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is WBCIIHHVCCLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O6/c1-28-17(24)11-29-16-5-3-2-4-12(16)10-15-18(25)22-20(27)23(19(15)26)14-8-6-13(21)7-9-14/h2-10H,11H2,1H3,(H,22,25,27).
What are the key properties of methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 459.25 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2893582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).