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

C22H14ClF2N3O5 — CID 135810571

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

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol (PubChem CID 135810571) has the molecular formula C22H14ClF2N3O5 and a molecular weight of 473.82 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
• PubChem CID: 135810571
• Molecular Formula: C22H14ClF2N3O5
• Molecular Weight: 473.82 g/mol
• Exact Mass: 473.06
• IUPAC Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
• SMILES: CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O
• InChI: InChI=1S/C22H14ClF2N3O5/c1-2-32-20-7-13(28(30)31)5-11(21(20)29)10-26-12-3-4-19-18(6-12)27-22(33-19)14-8-16(24)17(25)9-15(14)23/h3-10,29H,2H2,1H3/b26-10+
• InChIKey: ACSITWWQFFJTJI-NSKAYECMSA-N
• XLogP: 6.19
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.82
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-6-ethoxy-4-nitrophenol?

The IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol (CID 135810571) is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol.

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

The canonical SMILES for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol is CCOc1cc([N+](=O)[O-])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]-6-ethoxy-4-nitrophenol?

The InChIKey is ACSITWWQFFJTJI-NSKAYECMSA-N. The full InChI is InChI=1S/C22H14ClF2N3O5/c1-2-32-20-7-13(28(30)31)5-11(21(20)29)10-26-12-3-4-19-18(6-12)27-22(33-19)14-8-16(24)17(25)9-15(14)23/h3-10,29H,2H2,1H3/b26-10+.

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

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol has a molecular weight of 473.82 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-6-ethoxy-4-nitrophenol is sourced from PubChem (CID 135810571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).