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

C19H10Cl4N2O6 — CID 126070238

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

2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126070238) has the molecular formula C19H10Cl4N2O6 and a molecular weight of 504.11 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126070238
• Molecular Formula: C19H10Cl4N2O6
• Molecular Weight: 504.11 g/mol
• Exact Mass: 501.93
• IUPAC Name: 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl
• InChI: InChI=1S/C19H10Cl4N2O6/c20-11-2-1-9(6-12(11)21)25-18(29)10(17(28)24-19(25)30)3-8-4-13(22)16(14(23)5-8)31-7-15(26)27/h1-6H,7H2,(H,26,27)(H,24,28,30)/b10-3+
• InChIKey: AEOGAWQHLGJFMM-XCVCLJGOSA-N
• XLogP: 4.43
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.11
LogP ≤ 5	4.43
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 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 126070238) is 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl.

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

The InChIKey is AEOGAWQHLGJFMM-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H10Cl4N2O6/c20-11-2-1-9(6-12(11)21)25-18(29)10(17(28)24-19(25)30)3-8-4-13(22)16(14(23)5-8)31-7-15(26)27/h1-6H,7H2,(H,26,27)(H,24,28,30)/b10-3+.

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

2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 504.11 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126070238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).