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

C24H22Br2N2O8 — CID 126140728

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

2-[2,6-dibromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126140728) has the molecular formula C24H22Br2N2O8 and a molecular weight of 626.25 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[1-[(3-methoxy-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-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126140728
• Molecular Formula: C24H22Br2N2O8
• Molecular Weight: 626.25 g/mol
• Exact Mass: 623.97
• IUPAC Name: 2-[2,6-dibromo-4-[(E)-[1-[(3-methoxy-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)cc1OC
• InChI: InChI=1S/C24H22Br2N2O8/c1-3-6-35-18-5-4-13(10-19(18)34-2)11-28-23(32)15(22(31)27-24(28)33)7-14-8-16(25)21(17(26)9-14)36-12-20(29)30/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,29,30)(H,27,31,33)/b15-7+
• InChIKey: SQDOYPMTFSFYKN-VIZOYTHASA-N
• XLogP: 4.13
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.25
LogP ≤ 5	4.13
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-methoxy-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-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 126140728) is 2-[2,6-dibromo-4-[(E)-[1-[(3-methoxy-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-methoxy-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-methoxy-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)cc1OC.

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

The InChIKey is SQDOYPMTFSFYKN-VIZOYTHASA-N. The full InChI is InChI=1S/C24H22Br2N2O8/c1-3-6-35-18-5-4-13(10-19(18)34-2)11-28-23(32)15(22(31)27-24(28)33)7-14-8-16(25)21(17(26)9-14)36-12-20(29)30/h4-5,7-10H,3,6,11-12H2,1-2H3,(H,29,30)(H,27,31,33)/b15-7+.

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

2-[2,6-dibromo-4-[(E)-[1-[(3-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 626.25 g/mol, XLogP of 4.13, 10 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-methoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126140728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).