2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C24H22F6N4O5 — CID 158436066

About 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158436066) has the molecular formula C24H22F6N4O5 and a molecular weight of 560.45 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 158436066
• Molecular Formula: C24H22F6N4O5
• Molecular Weight: 560.45 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCOC(=O)c2ccc(C3=NCCN3C)cc2)c1
• InChI: InChI=1S/C20H22N4O3.C4F6O2/c1-24-10-9-23-19(24)14-5-7-15(8-6-14)20(25)27-12-11-26-17-4-2-3-16(13-17)18(21)22;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,13H,9-12H2,1H3,(H3,21,22)
• InChIKey: HCFUWYGXCCSCJS-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 135.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158436066) is 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1cccc(OCCOC(=O)c2ccc(C3=NCCN3C)cc2)c1.

What is the InChIKey of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is HCFUWYGXCCSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.C4F6O2/c1-24-10-9-23-19(24)14-5-7-15(8-6-14)20(25)27-12-11-26-17-4-2-3-16(13-17)18(21)22;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,13H,9-12H2,1H3,(H3,21,22);.

What are the key properties of 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 560.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158436066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).