2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C22H16Cl2N2O3 — CID 3095813

About 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3095813) has the molecular formula C22H16Cl2N2O3 and a molecular weight of 427.29 g/mol. Its IUPAC name is 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• PubChem CID: 3095813
• Molecular Formula: C22H16Cl2N2O3
• Molecular Weight: 427.29 g/mol
• Exact Mass: 426.05
• IUPAC Name: 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
• SMILES: COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C22H16Cl2N2O3/c1-12-3-5-20-18(7-12)26-22(29-20)13-4-6-19(28-2)17(9-13)25-11-14-8-15(23)10-16(24)21(14)27/h3-11,27H,1-2H3/b25-11+
• InChIKey: GEDNCQNFEJFWFM-OPEKNORGSA-N
• XLogP: 6.57
• 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	427.29
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The IUPAC name of 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 3095813) is 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The canonical SMILES for 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

The InChIKey is GEDNCQNFEJFWFM-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3/c1-12-3-5-20-18(7-12)26-22(29-20)13-4-6-19(28-2)17(9-13)25-11-14-8-15(23)10-16(24)21(14)27/h3-11,27H,1-2H3/b25-11+.

What are the key properties of 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?

2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 427.29 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3095813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).