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

C22H14Cl2F2N2O3 — CID 135810569

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

4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol (PubChem CID 135810569) has the molecular formula C22H14Cl2F2N2O3 and a molecular weight of 463.27 g/mol. Its IUPAC name is 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol
• PubChem CID: 135810569
• Molecular Formula: C22H14Cl2F2N2O3
• Molecular Weight: 463.27 g/mol
• Exact Mass: 462.03
• IUPAC Name: 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol
• SMILES: CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O
• InChI: InChI=1S/C22H14Cl2F2N2O3/c1-2-30-20-6-12(23)5-11(21(20)29)10-27-13-3-4-19-18(7-13)28-22(31-19)14-8-16(25)17(26)9-15(14)24/h3-10,29H,2H2,1H3/b27-10+
• InChIKey: HQVSPYGDWPTAHO-YPXUMCKCSA-N
• XLogP: 6.93
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.27
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol?

The IUPAC name of 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol (CID 135810569) is 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol.

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

The canonical SMILES for 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol is CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O.

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

The InChIKey is HQVSPYGDWPTAHO-YPXUMCKCSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2O3/c1-2-30-20-6-12(23)5-11(21(20)29)10-27-13-3-4-19-18(7-13)28-22(31-19)14-8-16(25)17(26)9-15(14)24/h3-10,29H,2H2,1H3/b27-10+.

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

4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol has a molecular weight of 463.27 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135810569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).