(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide

C₁₃H₁₀ClNO₂ — CID 117059808

About (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide

(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide (PubChem CID 117059808) has the molecular formula C₁₃H₁₀ClNO₂ and a molecular weight of 247.68 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
• PubChem CID: 117059808
• Molecular Formula: C₁₃H₁₀ClNO₂
• Molecular Weight: 247.68 g/mol
• Exact Mass: 247.04
• IUPAC Name: (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
• SMILES: C#CCNC(=O)/C=C\C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C13H10ClNO2/c1-2-9-15-13(17)8-7-12(16)10-3-5-11(14)6-4-10/h1,3-8H,9H2,(H,15,17)/b8-7-
• InChIKey: GUTFAECOWRGQDN-FPLPWBNLSA-N
• XLogP: 1.83
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.68
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?

The IUPAC name of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide (CID 117059808) is (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide.

What is the SMILES notation for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?

The canonical SMILES for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide is C#CCNC(=O)/C=C\C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?

The InChIKey is GUTFAECOWRGQDN-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-2-9-15-13(17)8-7-12(16)10-3-5-11(14)6-4-10/h1,3-8H,9H2,(H,15,17)/b8-7-.

What are the key properties of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?

(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide has a molecular weight of 247.68 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide is sourced from PubChem (CID 117059808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117059808 — identifiers, structure, computed properties (public domain)

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