2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol

C26H15BrN4O7 — CID 171978854

About 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol

2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol (PubChem CID 171978854) has the molecular formula C26H15BrN4O7 and a molecular weight of 575.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol
• PubChem CID: 171978854
• Molecular Formula: C26H15BrN4O7
• Molecular Weight: 575.33 g/mol
• Exact Mass: 574.01
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol
• SMILES: O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc(-c4nc5ccccc5o4)c(O)c3)cc2Br)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H15BrN4O7/c27-19-11-15(5-9-23(19)37-25-10-7-17(30(33)34)13-21(25)31(35)36)14-28-16-6-8-18(22(32)12-16)26-29-20-3-1-2-4-24(20)38-26/h1-14,32H/b28-14+
• InChIKey: POJHOLAQNQZVLY-CCVNUDIWSA-N
• XLogP: 7.32
• TPSA: 154.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.33
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol (CID 171978854) is 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol is O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc(-c4nc5ccccc5o4)c(O)c3)cc2Br)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol?

The InChIKey is POJHOLAQNQZVLY-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H15BrN4O7/c27-19-11-15(5-9-23(19)37-25-10-7-17(30(33)34)13-21(25)31(35)36)14-28-16-6-8-18(22(32)12-16)26-29-20-3-1-2-4-24(20)38-26/h1-14,32H/b28-14+.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol?

2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol has a molecular weight of 575.33 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-5-[[3-bromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]phenol is sourced from PubChem (CID 171978854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).