3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine

C24H19ClN2O — CID 2848418

About 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine

3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine (PubChem CID 2848418) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
• PubChem CID: 2848418
• Molecular Formula: C24H19ClN2O
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.12
• IUPAC Name: 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
• SMILES: Cc1ccc2nc(-c3ccc(C)c(/N=C/C=Cc4ccc(Cl)cc4)c3)oc2c1
• InChI: InChI=1S/C24H19ClN2O/c1-16-5-12-21-23(14-16)28-24(27-21)19-9-6-17(2)22(15-19)26-13-3-4-18-7-10-20(25)11-8-18/h3-15H,1-2H3/b4-3?,26-13+
• InChIKey: WEXDAHMVGSCAAD-VGEUUNFGSA-N
• XLogP: 7.18
• TPSA: 38.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?

The IUPAC name of 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine (CID 2848418) is 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?

The canonical SMILES for 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine is Cc1ccc2nc(-c3ccc(C)c(/N=C/C=Cc4ccc(Cl)cc4)c3)oc2c1.

What is the InChIKey of 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?

The InChIKey is WEXDAHMVGSCAAD-VGEUUNFGSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-16-5-12-21-23(14-16)28-24(27-21)19-9-6-17(2)22(15-19)26-13-3-4-18-7-10-20(25)11-8-18/h3-15H,1-2H3/b4-3?,26-13+.

What are the key properties of 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine?

3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine has a molecular weight of 386.88 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 2848418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).