2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

C27H15Cl2F2N3O4 — CID 135810586

About 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (PubChem CID 135810586) has the molecular formula C27H15Cl2F2N3O4 and a molecular weight of 554.34 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
• PubChem CID: 135810586
• Molecular Formula: C27H15Cl2F2N3O4
• Molecular Weight: 554.34 g/mol
• Exact Mass: 553.04
• IUPAC Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O
• InChI: InChI=1S/C27H15Cl2F2N3O4/c28-19-4-2-1-3-15(19)7-14-8-16(26(35)24(9-14)34(36)37)13-32-17-5-6-25-23(10-17)33-27(38-25)18-11-21(30)22(31)12-20(18)29/h1-6,8-13,35H,7H2/b32-13+
• InChIKey: IJAABKUEAUGSLS-JJKQSNDFSA-N
• XLogP: 8.03
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.34
LogP ≤ 5	8.03
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-[(2-chlorophenyl)methyl]-6-nitrophenol?

The IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol (CID 135810586) is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol.

What is the SMILES notation for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

The canonical SMILES for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O.

What is the InChIKey of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

The InChIKey is IJAABKUEAUGSLS-JJKQSNDFSA-N. The full InChI is InChI=1S/C27H15Cl2F2N3O4/c28-19-4-2-1-3-15(19)7-14-8-16(26(35)24(9-14)34(36)37)13-32-17-5-6-25-23(10-17)33-27(38-25)18-11-21(30)22(31)12-20(18)29/h1-6,8-13,35H,7H2/b32-13+.

What are the key properties of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol?

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol has a molecular weight of 554.34 g/mol, XLogP of 8.03, 6 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-[(2-chlorophenyl)methyl]-6-nitrophenol is sourced from PubChem (CID 135810586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).