1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea

C21H11ClF4N4O4 — CID 10435858

About 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea

1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (PubChem CID 10435858) has the molecular formula C21H11ClF4N4O4 and a molecular weight of 494.79 g/mol. Its IUPAC name is 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
• PubChem CID: 10435858
• Molecular Formula: C21H11ClF4N4O4
• Molecular Weight: 494.79 g/mol
• Exact Mass: 494.04
• IUPAC Name: 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
• SMILES: N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2Cl)ccn1
• InChI: InChI=1S/C21H11ClF4N4O4/c22-15-8-11(1-3-16(15)32-14-5-6-28-13(7-14)10-27)29-19(31)30-12-2-4-17-18(9-12)34-21(25,26)20(23,24)33-17/h1-9H,(H2,29,30,31)
• InChIKey: HJACLYZBYZTBOL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.79
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?

The IUPAC name of 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (CID 10435858) is 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.

What is the SMILES notation for 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?

The canonical SMILES for 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2Cl)ccn1.

What is the InChIKey of 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?

The InChIKey is HJACLYZBYZTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N4O4/c22-15-8-11(1-3-16(15)32-14-5-6-28-13(7-14)10-27)29-19(31)30-12-2-4-17-18(9-12)34-21(25,26)20(23,24)33-17/h1-9H,(H2,29,30,31).

What are the key properties of 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?

1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea has a molecular weight of 494.79 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 10435858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).