Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate

C₁₈H₁₇FO₃ — CID 46779996

About Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate

Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate (PubChem CID 46779996) has the molecular formula C₁₈H₁₇FO₃ and a molecular weight of 303.35 g/mol. Its IUPAC name is methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate.

Molecular Properties

• Compound Name: Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate
• PubChem CID: 46779996
• Molecular Formula: C₁₈H₁₇FO₃
• Molecular Weight: 303.35 g/mol
• Exact Mass: 303.14
• IUPAC Name: methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate
• SMILES: [2H]C([2H])([2H])C(C(=O)OC)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1
• InChI: InChI=1S/C18H17FO3/c1-11(18(21)22-3)15-8-9-16(17(19)10-15)14-6-4-13(5-7-14)12(2)20/h4-11H,1-3H3/i1D3
• InChIKey: GSUUVAORLIYLIT-FIBGUPNXSA-N
• XLogP: 3.97
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.35
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate?

The IUPAC name of Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate (CID 46779996) is methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate.

What is the SMILES notation for Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate?

The canonical SMILES for Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate is [2H]C([2H])([2H])C(C(=O)OC)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1.

What is the InChIKey of Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate?

The InChIKey is GSUUVAORLIYLIT-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H17FO3/c1-11(18(21)22-3)15-8-9-16(17(19)10-15)14-6-4-13(5-7-14)12(2)20/h4-11H,1-3H3/i1D3.

What are the key properties of Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate?

Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate has a molecular weight of 303.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate is sourced from PubChem (CID 46779996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46779996 — identifiers, structure, computed properties (public domain)

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