[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate

C25H19FN2O7S — CID 50871600

IUPAC[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O7S/c1-15-4-3-5-18(12-15)28-24(30)20(23(29)27-25(28)31)13-16-6-11-21(22(14-16)34-2)35-36(32,33)19-9-7-17(26)8-10-19/h3-14H,1-2H3,(H,27,29,31)/b20-13+
InChIKeyULFLYXQARWQZPC-DEDYPNTBSA-N
MW510.50 g/mol
LogP3.58
Rot. Bonds6

About [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate

[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 50871600) has the molecular formula C25H19FN2O7S and a molecular weight of 510.50 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID50871600
Molecular FormulaC25H19FN2O7S
Molecular Weight510.50 g/mol
Exact Mass510.09
IUPAC Name[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19FN2O7S/c1-15-4-3-5-18(12-15)28-24(30)20(23(29)27-25(28)31)13-16-6-11-21(22(14-16)34-2)35-36(32,33)19-9-7-17(26)8-10-19/h3-14H,1-2H3,(H,27,29,31)/b20-13+
InChIKeyULFLYXQARWQZPC-DEDYPNTBSA-N
XLogP3.58
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate (CID 50871600) is [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ULFLYXQARWQZPC-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H19FN2O7S/c1-15-4-3-5-18(12-15)28-24(30)20(23(29)27-25(28)31)13-16-6-11-21(22(14-16)34-2)35-36(32,33)19-9-7-17(26)8-10-19/h3-14H,1-2H3,(H,27,29,31)/b20-13+.
What are the key properties of [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate?
[2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 510.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 50871600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).