1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine

C21H14Cl2N2O2 — CID 4193648

About 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine

1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 4193648) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
• PubChem CID: 4193648
• Molecular Formula: C21H14Cl2N2O2
• Molecular Weight: 397.26 g/mol
• Exact Mass: 396.04
• IUPAC Name: 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
• SMILES: COc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)c(Cl)c4)ccc3o2)cc1
• InChI: InChI=1S/C21H14Cl2N2O2/c1-26-16-6-3-14(4-7-16)21-25-19-11-15(5-9-20(19)27-21)24-12-13-2-8-17(22)18(23)10-13/h2-12H,1H3/b24-12+
• InChIKey: ODVQANNBYAVPCN-WYMPLXKRSA-N
• XLogP: 6.56
• TPSA: 47.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.26
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine?

The IUPAC name of 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine (CID 4193648) is 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine?

The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine is COc1ccc(-c2nc3cc(/N=C/c4ccc(Cl)c(Cl)c4)ccc3o2)cc1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine?

The InChIKey is ODVQANNBYAVPCN-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c1-26-16-6-3-14(4-7-16)21-25-19-11-15(5-9-20(19)27-21)24-12-13-2-8-17(22)18(23)10-13/h2-12H,1H3/b24-12+.

What are the key properties of 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine?

1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 397.26 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 4193648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).