propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C26H26ClN3O6 — CID 126168529

About propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126168529) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126168529
• Molecular Formula: C26H26ClN3O6
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.15
• IUPAC Name: propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CC(C)OC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)COc3ccccc3Cl)o2)c1
• InChI: InChI=1S/C26H26ClN3O6/c1-16(2)35-26(33)19-8-6-7-18(13-19)22-12-11-20(36-22)14-28-30-25(32)17(3)29-24(31)15-34-23-10-5-4-9-21(23)27/h4-14,16-17H,15H2,1-3H3,(H,29,31)(H,30,32)/b28-14-/t17-/m0/s1
• InChIKey: YXRVTEMZOLZEIF-QWKVUHSCSA-N
• XLogP: 4.20
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126168529) is propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@H](C)NC(=O)COc3ccccc3Cl)o2)c1.

What is the InChIKey of propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is YXRVTEMZOLZEIF-QWKVUHSCSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-16(2)35-26(33)19-8-6-7-18(13-19)22-12-11-20(36-22)14-28-30-25(32)17(3)29-24(31)15-34-23-10-5-4-9-21(23)27/h4-14,16-17H,15H2,1-3H3,(H,29,31)(H,30,32)/b28-14-/t17-/m0/s1.

What are the key properties of propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 511.96 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[5-[(Z)-[[(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126168529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).