2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C25H24Br2N2O8 — CID 126195898

About 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126195898) has the molecular formula C25H24Br2N2O8 and a molecular weight of 640.28 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126195898
• Molecular Formula: C25H24Br2N2O8
• Molecular Weight: 640.28 g/mol
• Exact Mass: 637.99
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)cc1OCC
• InChI: InChI=1S/C25H24Br2N2O8/c1-3-7-36-19-6-5-14(11-20(19)35-4-2)12-29-24(33)16(23(32)28-25(29)34)8-15-9-17(26)22(18(27)10-15)37-13-21(30)31/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,30,31)(H,28,32,34)/b16-8+
• InChIKey: MKDMOPZBZLAJEB-LZYBPNLTSA-N
• XLogP: 4.52
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.28
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 126195898) is 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)cc1OCC.

What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is MKDMOPZBZLAJEB-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H24Br2N2O8/c1-3-7-36-19-6-5-14(11-20(19)35-4-2)12-29-24(33)16(23(32)28-25(29)34)8-15-9-17(26)22(18(27)10-15)37-13-21(30)31/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,30,31)(H,28,32,34)/b16-8+.

What are the key properties of 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 640.28 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126195898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).