(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide

C₂₃H₂₁ClN₂O₃ — CID 6896991

About (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide

(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide (PubChem CID 6896991) has the molecular formula C₂₃H₂₁ClN₂O₃ and a molecular weight of 408.89 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide
• PubChem CID: 6896991
• Molecular Formula: C₂₃H₂₁ClN₂O₃
• Molecular Weight: 408.89 g/mol
• Exact Mass: 408.12
• IUPAC Name: (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide
• SMILES: C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C23H21ClN2O3/c1-17(29-22-13-9-20(24)10-14-22)23(27)26-25-15-18-7-11-21(12-8-18)28-16-19-5-3-2-4-6-19/h2-15,17H,16H2,1H3,(H,26,27)/b25-15+/t17-/m0/s1
• InChIKey: SOXSEKKHSFOSHR-STPJHCLOSA-N
• XLogP: 4.84
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.89
LogP ≤ 5	4.84
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 (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide?

The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide (CID 6896991) is (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide?

The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide is C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide?

The InChIKey is SOXSEKKHSFOSHR-STPJHCLOSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-17(29-22-13-9-20(24)10-14-22)23(27)26-25-15-18-7-11-21(12-8-18)28-16-19-5-3-2-4-6-19/h2-15,17H,16H2,1H3,(H,26,27)/b25-15+/t17-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide?

(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide has a molecular weight of 408.89 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 6896991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6896991 — identifiers, structure, computed properties (public domain)

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