3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H23BrN2O6 — CID 3544077

About 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 3544077) has the molecular formula C25H23BrN2O6 and a molecular weight of 527.37 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 3544077
• Molecular Formula: C25H23BrN2O6
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.07
• IUPAC Name: 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(OCc2cccc(C(=O)O)c2)c(Br)c1
• InChI: InChI=1S/C25H23BrN2O6/c26-20-13-15(9-10-21(20)34-14-16-5-4-6-17(11-16)24(31)32)12-19-22(29)27-25(33)28(23(19)30)18-7-2-1-3-8-18/h4-6,9-13,18H,1-3,7-8,14H2,(H,31,32)(H,27,29,33)
• InChIKey: JJNPAUDSUWGDFG-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 3544077) is 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(OCc2cccc(C(=O)O)c2)c(Br)c1.

What is the InChIKey of 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is JJNPAUDSUWGDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O6/c26-20-13-15(9-10-21(20)34-14-16-5-4-6-17(11-16)24(31)32)12-19-22(29)27-25(33)28(23(19)30)18-7-2-1-3-8-18/h4-6,9-13,18H,1-3,7-8,14H2,(H,31,32)(H,27,29,33).

What are the key properties of 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 527.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3544077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).