(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid

C₁₆H₁₆ClN₃O₃ — CID 153336943

About (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid (PubChem CID 153336943) has the molecular formula C₁₆H₁₆ClN₃O₃ and a molecular weight of 333.78 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
• PubChem CID: 153336943
• Molecular Formula: C₁₆H₁₆ClN₃O₃
• Molecular Weight: 333.78 g/mol
• Exact Mass: 333.09
• IUPAC Name: (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
• SMILES: NN/C(OCc1ccc(-c2ccccc2Cl)cc1)=C(\N)C(=O)O
• InChI: InChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-23-15(20-19)14(18)16(21)22/h1-8,20H,9,18-19H2,(H,21,22)/b15-14+
• InChIKey: OHCOKZUJUYBDNJ-CCEZHUSRSA-N
• XLogP: 2.20
• TPSA: 110.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.78
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?

The IUPAC name of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid (CID 153336943) is (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid.

What is the SMILES notation for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?

The canonical SMILES for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid is NN/C(OCc1ccc(-c2ccccc2Cl)cc1)=C(\N)C(=O)O.

What is the InChIKey of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?

The InChIKey is OHCOKZUJUYBDNJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-23-15(20-19)14(18)16(21)22/h1-8,20H,9,18-19H2,(H,21,22)/b15-14+.

What are the key properties of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?

(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid has a molecular weight of 333.78 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 153336943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153336943 — identifiers, structure, computed properties (public domain)

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