2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol

C21H11F5N4O — CID 135536519

About 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol

2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol (PubChem CID 135536519) has the molecular formula C21H11F5N4O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol
• PubChem CID: 135536519
• Molecular Formula: C21H11F5N4O
• Molecular Weight: 430.34 g/mol
• Exact Mass: 430.09
• IUPAC Name: 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol
• SMILES: Oc1ccccc1-c1nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1
• InChI: InChI=1S/C21H11F5N4O/c22-15-12(16(23)18(25)19(26)17(15)24)9-27-30-21-10-5-1-3-7-13(10)28-20(29-21)11-6-2-4-8-14(11)31/h1-9,31H,(H,28,29,30)/b27-9+
• InChIKey: NZJBGEBULXMVSU-OXUBWTJQSA-N
• XLogP: 5.14
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol?

The IUPAC name of 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol (CID 135536519) is 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol.

What is the SMILES notation for 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol?

The canonical SMILES for 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol is Oc1ccccc1-c1nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1.

What is the InChIKey of 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol?

The InChIKey is NZJBGEBULXMVSU-OXUBWTJQSA-N. The full InChI is InChI=1S/C21H11F5N4O/c22-15-12(16(23)18(25)19(26)17(15)24)9-27-30-21-10-5-1-3-7-13(10)28-20(29-21)11-6-2-4-8-14(11)31/h1-9,31H,(H,28,29,30)/b27-9+.

What are the key properties of 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol?

2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol has a molecular weight of 430.34 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]quinazolin-2-yl]phenol is sourced from PubChem (CID 135536519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).