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

C18H17FO3 — CID 46779996

IUPACmethyl 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
InChIInChI=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
InChIKeyGSUUVAORLIYLIT-FIBGUPNXSA-N
MW303.35 g/mol
LogP3.97
Rot. Bonds5

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 Namemethyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate
PubChem CID46779996
Molecular FormulaC18H17FO3
Molecular Weight303.35 g/mol
Exact Mass303.14
IUPAC Namemethyl 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
InChIInChI=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
InChIKeyGSUUVAORLIYLIT-FIBGUPNXSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).