ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate

C22H18BrClN2O7 — CID 124533408

About ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 124533408) has the molecular formula C22H18BrClN2O7 and a molecular weight of 537.75 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 124533408
• Molecular Formula: C22H18BrClN2O7
• Molecular Weight: 537.75 g/mol
• Exact Mass: 536.00
• IUPAC Name: ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
• InChI: InChI=1S/C22H18BrClN2O7/c1-3-32-18(27)11-33-19-16(24)9-12(10-17(19)31-2)8-15-20(28)25-22(30)26(21(15)29)14-6-4-13(23)5-7-14/h4-10H,3,11H2,1-2H3,(H,25,28,30)/b15-8+
• InChIKey: NSXHFZRCCAOHTN-OVCLIPMQSA-N
• XLogP: 3.72
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate (CID 124533408) is ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC.

What is the InChIKey of ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

The InChIKey is NSXHFZRCCAOHTN-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H18BrClN2O7/c1-3-32-18(27)11-33-19-16(24)9-12(10-17(19)31-2)8-15-20(28)25-22(30)26(21(15)29)14-6-4-13(23)5-7-14/h4-10H,3,11H2,1-2H3,(H,25,28,30)/b15-8+.

What are the key properties of ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate?

ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 537.75 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 124533408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).