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

C21H13ClF2N2O3 — CID 135810564

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

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135810564) has the molecular formula C21H13ClF2N2O3 and a molecular weight of 414.80 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135810564
• Molecular Formula: C21H13ClF2N2O3
• Molecular Weight: 414.80 g/mol
• Exact Mass: 414.06
• IUPAC Name: 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cccc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O
• InChI: InChI=1S/C21H13ClF2N2O3/c1-28-19-4-2-3-11(20(19)27)10-25-12-5-6-18-17(7-12)26-21(29-18)13-8-15(23)16(24)9-14(13)22/h2-10,27H,1H3/b25-10+
• InChIKey: ZXXUAFRGKTZGRH-KIBLKLHPSA-N
• XLogP: 5.89
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.80
LogP ≤ 5	5.89
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 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol (CID 135810564) is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol.

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

The canonical SMILES for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/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-methoxyphenol?

The InChIKey is ZXXUAFRGKTZGRH-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H13ClF2N2O3/c1-28-19-4-2-3-11(20(19)27)10-25-12-5-6-18-17(7-12)26-21(29-18)13-8-15(23)16(24)9-14(13)22/h2-10,27H,1H3/b25-10+.

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

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 414.80 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenol is sourced from PubChem (CID 135810564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).