3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

C17H11ClFN5O7 — CID 139461559

About 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 139461559) has the molecular formula C17H11ClFN5O7 and a molecular weight of 451.75 g/mol. Its IUPAC name is 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
• PubChem CID: 139461559
• Molecular Formula: C17H11ClFN5O7
• Molecular Weight: 451.75 g/mol
• Exact Mass: 451.03
• IUPAC Name: 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
• SMILES: COc1c(NCCOc2nonc2-c2noc(=O)n2-c2ccc(F)c(Cl)c2)c(=O)c1=O
• InChI: InChI=1S/C17H11ClFN5O7/c1-28-14-10(12(25)13(14)26)20-4-5-29-16-11(21-31-23-16)15-22-30-17(27)24(15)7-2-3-9(19)8(18)6-7/h2-3,6,20H,4-5H2,1H3
• InChIKey: DZLOUAFKBDJSJE-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 151.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.75
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (CID 139461559) is 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCCOc2nonc2-c2noc(=O)n2-c2ccc(F)c(Cl)c2)c(=O)c1=O.

What is the InChIKey of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?

The InChIKey is DZLOUAFKBDJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O7/c1-28-14-10(12(25)13(14)26)20-4-5-29-16-11(21-31-23-16)15-22-30-17(27)24(15)7-2-3-9(19)8(18)6-7/h2-3,6,20H,4-5H2,1H3.

What are the key properties of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?

3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 451.75 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139461559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).