4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide

C27H22ClN3O2 — CID 6263348

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide (PubChem CID 6263348) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
• PubChem CID: 6263348
• Molecular Formula: C27H22ClN3O2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.14
• IUPAC Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)N/N=C(/c3ccccc3)c3ccccn3)cc2)ccc1Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-19-17-23(14-15-24(19)28)33-18-20-10-12-22(13-11-20)27(32)31-30-26(21-7-3-2-4-8-21)25-9-5-6-16-29-25/h2-17H,18H2,1H3,(H,31,32)/b30-26-
• InChIKey: UELYTWZMVRQBKZ-BXVZCJGGSA-N
• XLogP: 5.80
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide?

The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide (CID 6263348) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide.

What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide?

The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide is Cc1cc(OCc2ccc(C(=O)N/N=C(/c3ccccc3)c3ccccn3)cc2)ccc1Cl.

What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide?

The InChIKey is UELYTWZMVRQBKZ-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-19-17-23(14-15-24(19)28)33-18-20-10-12-22(13-11-20)27(32)31-30-26(21-7-3-2-4-8-21)25-9-5-6-16-29-25/h2-17H,18H2,1H3,(H,31,32)/b30-26-.

What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide?

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide has a molecular weight of 455.95 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide is sourced from PubChem (CID 6263348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).