2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid

C23H24F3NO9 — CID 19818575

IUPAC2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
SMILESCOc1cc(NC(=O)C(=O)O)ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F
InChIInChI=1S/C23H24F3NO9/c1-12(28)15-4-6-17(16(20(15)30)7-8-23(24,25)26)35-10-14(29)11-36-18-5-3-13(9-19(18)34-2)27-21(31)22(32)33/h3-6,9,14,29-30H,7-8,10-11H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyCFPVJGWHEFZSRJ-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.94
Rot. Bonds11

About 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid

2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid (PubChem CID 19818575) has the molecular formula C23H24F3NO9 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
PubChem CID19818575
Molecular FormulaC23H24F3NO9
Molecular Weight515.44 g/mol
Exact Mass515.14
IUPAC Name2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
SMILESCOc1cc(NC(=O)C(=O)O)ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F
InChIInChI=1S/C23H24F3NO9/c1-12(28)15-4-6-17(16(20(15)30)7-8-23(24,25)26)35-10-14(29)11-36-18-5-3-13(9-19(18)34-2)27-21(31)22(32)33/h3-6,9,14,29-30H,7-8,10-11H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyCFPVJGWHEFZSRJ-UHFFFAOYSA-N
XLogP2.94
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid (CID 19818575) is 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid is COc1cc(NC(=O)C(=O)O)ccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC(F)(F)F.
What is the InChIKey of 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid?
The InChIKey is CFPVJGWHEFZSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO9/c1-12(28)15-4-6-17(16(20(15)30)7-8-23(24,25)26)35-10-14(29)11-36-18-5-3-13(9-19(18)34-2)27-21(31)22(32)33/h3-6,9,14,29-30H,7-8,10-11H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid?
2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid has a molecular weight of 515.44 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid is sourced from PubChem (CID 19818575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).