(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium

C24H27F2N2O8+ — CID 69497287

About (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium

(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (PubChem CID 69497287) has the molecular formula C24H27F2N2O8+ and a molecular weight of 509.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
• PubChem CID: 69497287
• Molecular Formula: C24H27F2N2O8+
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.17
• IUPAC Name: (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
• SMILES: C[N+](C)(CCc1cc(F)cc(F)c1)C[C@H](O)c1cc(O)cc2c1OCC(=O)N2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C20H22F2N2O4.C4H4O4/c1-24(2,4-3-12-5-13(21)7-14(22)6-12)10-18(26)16-8-15(25)9-17-20(16)28-11-19(27)23-17;5-3(6)1-2-4(7)8/h5-9,18,26H,3-4,10-11H2,1-2H3,(H-,23,25,27);1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+/t18-;/m0./s1
• InChIKey: LGQVIEJJZDUHPB-GCQRLXCUSA-O
• XLogP: 2.07
• TPSA: 153.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?

The IUPAC name of (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (CID 69497287) is (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.

What is the SMILES notation for (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?

The canonical SMILES for (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is C[N+](C)(CCc1cc(F)cc(F)c1)C[C@H](O)c1cc(O)cc2c1OCC(=O)N2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?

The InChIKey is LGQVIEJJZDUHPB-GCQRLXCUSA-O. The full InChI is InChI=1S/C20H22F2N2O4.C4H4O4/c1-24(2,4-3-12-5-13(21)7-14(22)6-12)10-18(26)16-8-15(25)9-17-20(16)28-11-19(27)23-17;5-3(6)1-2-4(7)8/h5-9,18,26H,3-4,10-11H2,1-2H3,(H-,23,25,27);1-2H,(H,5,6)(H,7,8)/p+1/b;2-1+/t18-;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?

(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium has a molecular weight of 509.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 69497287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).