4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

C23H28FNO5 — CID 3070712

IUPAC4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCN(C)CC(COc1ccccc1CCc1cccc(F)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C23H28FNO5/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27)
InChIKeyRIFKFGAGOHHLNZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.33
Rot. Bonds12

About 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid

4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 3070712) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID3070712
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
SMILESCN(C)CC(COc1ccccc1CCc1cccc(F)c1)OC(=O)CCC(=O)O
InChIInChI=1S/C23H28FNO5/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27)
InChIKeyRIFKFGAGOHHLNZ-UHFFFAOYSA-N
XLogP3.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid (CID 3070712) is 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is CN(C)CC(COc1ccccc1CCc1cccc(F)c1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is RIFKFGAGOHHLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-25(2)15-20(30-23(28)13-12-22(26)27)16-29-21-9-4-3-7-18(21)11-10-17-6-5-8-19(24)14-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid?
4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 417.48 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 3070712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).