(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid

C₁₆H₂₀ClNO₅ — CID 120693130

About (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120693130) has the molecular formula C₁₆H₂₀ClNO₅ and a molecular weight of 341.79 g/mol. Its IUPAC name is (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
• PubChem CID: 120693130
• Molecular Formula: C₁₆H₂₀ClNO₅
• Molecular Weight: 341.79 g/mol
• Exact Mass: 341.10
• IUPAC Name: (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
• SMILES: C/C=C/CC(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)O
• InChI: InChI=1S/C16H20ClNO5/c1-4-6-7-12(16(20)21)18-15(19)10-8-11(17)14(23-5-2)13(9-10)22-3/h4,6,8-9,12H,5,7H2,1-3H3,(H,18,19)(H,20,21)/b6-4+
• InChIKey: YKPOTBWNEXKFKI-GQCTYLIASA-N
• XLogP: 2.90
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.79
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?

The IUPAC name of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid (CID 120693130) is (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid.

What is the SMILES notation for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?

The canonical SMILES for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)O.

What is the InChIKey of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?

The InChIKey is YKPOTBWNEXKFKI-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-4-6-7-12(16(20)21)18-15(19)10-8-11(17)14(23-5-2)13(9-10)22-3/h4,6,8-9,12H,5,7H2,1-3H3,(H,18,19)(H,20,21)/b6-4+.

What are the key properties of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?

(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 341.79 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 120693130 — identifiers, structure, computed properties (public domain)

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