(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

C22H20N2O8 — CID 126199953

About (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126199953) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 126199953
• Molecular Formula: C22H20N2O8
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.12
• IUPAC Name: (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3O[C@H](C)C(=O)O)C2=O)c(OC)c1
• InChI: InChI=1S/C22H20N2O8/c1-12(21(27)28)32-17-7-5-4-6-13(17)10-15-19(25)23-22(29)24(20(15)26)16-9-8-14(30-2)11-18(16)31-3/h4-12H,1-3H3,(H,27,28)(H,23,25,29)/b15-10+/t12-/m1/s1
• InChIKey: LSFJEVCBJJWDBR-JXCQQFQQSA-N
• XLogP: 2.22
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	2.22
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 (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid (CID 126199953) is (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3O[C@H](C)C(=O)O)C2=O)c(OC)c1.

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

The InChIKey is LSFJEVCBJJWDBR-JXCQQFQQSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-12(21(27)28)32-17-7-5-4-6-13(17)10-15-19(25)23-22(29)24(20(15)26)16-9-8-14(30-2)11-18(16)31-3/h4-12H,1-3H3,(H,27,28)(H,23,25,29)/b15-10+/t12-/m1/s1.

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

(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 440.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126199953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).