3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid

C24H24F3NO5 — CID 139445445

IUPAC3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1)=C(CN1CCOCC1)CO2
InChIInChI=1S/C24H24F3NO5/c25-24(26,27)18-3-1-16(2-4-18)23-17(14-28-8-11-31-12-9-28)15-33-21-6-5-19(13-20(21)23)32-10-7-22(29)30/h1-6,13H,7-12,14-15H2,(H,29,30)
InChIKeyARXVFYOHCMDUMU-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.09
Rot. Bonds7

About 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid

3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid (PubChem CID 139445445) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
PubChem CID139445445
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1)=C(CN1CCOCC1)CO2
InChIInChI=1S/C24H24F3NO5/c25-24(26,27)18-3-1-16(2-4-18)23-17(14-28-8-11-31-12-9-28)15-33-21-6-5-19(13-20(21)23)32-10-7-22(29)30/h1-6,13H,7-12,14-15H2,(H,29,30)
InChIKeyARXVFYOHCMDUMU-UHFFFAOYSA-N
XLogP4.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid (CID 139445445) is 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid is O=C(O)CCOc1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1)=C(CN1CCOCC1)CO2.
What is the InChIKey of 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid?
The InChIKey is ARXVFYOHCMDUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5/c25-24(26,27)18-3-1-16(2-4-18)23-17(14-28-8-11-31-12-9-28)15-33-21-6-5-19(13-20(21)23)32-10-7-22(29)30/h1-6,13H,7-12,14-15H2,(H,29,30).
What are the key properties of 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid?
3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid has a molecular weight of 463.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid is sourced from PubChem (CID 139445445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).