2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C20H10ClF2N3O4 — CID 135810560

About 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 135810560) has the molecular formula C20H10ClF2N3O4 and a molecular weight of 429.77 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
• PubChem CID: 135810560
• Molecular Formula: C20H10ClF2N3O4
• Molecular Weight: 429.77 g/mol
• Exact Mass: 429.03
• IUPAC Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1
• InChI: InChI=1S/C20H10ClF2N3O4/c21-14-8-16(23)15(22)7-13(14)20-25-17-6-11(1-4-19(17)30-20)24-9-10-5-12(26(28)29)2-3-18(10)27/h1-9,27H/b24-9+
• InChIKey: JIELETWQNURCFP-PGGKNCGUSA-N
• XLogP: 5.79
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?

The IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 135810560) is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

What is the SMILES notation for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?

The canonical SMILES for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1.

What is the InChIKey of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?

The InChIKey is JIELETWQNURCFP-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H10ClF2N3O4/c21-14-8-16(23)15(22)7-13(14)20-25-17-6-11(1-4-19(17)30-20)24-9-10-5-12(26(28)29)2-3-18(10)27/h1-9,27H/b24-9+.

What are the key properties of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 429.77 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135810560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).