4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide

C₂₃H₂₁Cl₂FN₂O₄ — CID 130286811

About 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide

4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide (PubChem CID 130286811) has the molecular formula C₂₃H₂₁Cl₂FN₂O₄ and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
• PubChem CID: 130286811
• Molecular Formula: C₂₃H₂₁Cl₂FN₂O₄
• Molecular Weight: 479.34 g/mol
• Exact Mass: 478.09
• IUPAC Name: 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide
• SMILES: CCN1OC[C@@H](NC(=O)c2ccc(C(=O)/C=C(/C)c3cc(Cl)c(F)c(Cl)c3)cc2C)C1=O
• InChI: InChI=1S/C23H21Cl2FN2O4/c1-4-28-23(31)19(11-32-28)27-22(30)16-6-5-14(7-13(16)3)20(29)8-12(2)15-9-17(24)21(26)18(25)10-15/h5-10,19H,4,11H2,1-3H3,(H,27,30)/b12-8-/t19-/m1/s1
• InChIKey: ZAYXLMHSVZBHPA-KEEQEYLASA-N
• XLogP: 4.62
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.34
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?

The IUPAC name of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide (CID 130286811) is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?

The canonical SMILES for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide is CCN1OC[C@@H](NC(=O)c2ccc(C(=O)/C=C(/C)c3cc(Cl)c(F)c(Cl)c3)cc2C)C1=O.

What is the InChIKey of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?

The InChIKey is ZAYXLMHSVZBHPA-KEEQEYLASA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c1-4-28-23(31)19(11-32-28)27-22(30)16-6-5-14(7-13(16)3)20(29)8-12(2)15-9-17(24)21(26)18(25)10-15/h5-10,19H,4,11H2,1-3H3,(H,27,30)/b12-8-/t19-/m1/s1.

What are the key properties of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide?

4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide has a molecular weight of 479.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)but-2-enoyl]-N-[(4R)-2-ethyl-3-oxo-1,2-oxazolidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 130286811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130286811 — identifiers, structure, computed properties (public domain)

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