[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate

C21H17BrN2O7 — CID 1356983

IUPAC[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H17BrN2O7/c1-3-30-16-10-11(8-14-18(25)23-21(28)24-19(14)26)9-15(22)17(16)31-20(27)12-4-6-13(29-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyIKLDVNVEBPQONJ-UHFFFAOYSA-N
MW489.28 g/mol
LogP2.83
Rot. Bonds6

About [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate

[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 1356983) has the molecular formula C21H17BrN2O7 and a molecular weight of 489.28 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID1356983
Molecular FormulaC21H17BrN2O7
Molecular Weight489.28 g/mol
Exact Mass488.02
IUPAC Name[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H17BrN2O7/c1-3-30-16-10-11(8-14-18(25)23-21(28)24-19(14)26)9-15(22)17(16)31-20(27)12-4-6-13(29-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyIKLDVNVEBPQONJ-UHFFFAOYSA-N
XLogP2.83
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 52.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
CID 19574996
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 19575019
[2-bromo-6-ethoxy-4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 154792556
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126012123

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 1356983) is [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is IKLDVNVEBPQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O7/c1-3-30-16-10-11(8-14-18(25)23-21(28)24-19(14)26)9-15(22)17(16)31-20(27)12-4-6-13(29-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,28).
What are the key properties of [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 489.28 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 1356983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).