2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid

C24H23F3N2O7 — CID 19818607

About 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid

2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid (PubChem CID 19818607) has the molecular formula C24H23F3N2O7 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid
• PubChem CID: 19818607
• Molecular Formula: C24H23F3N2O7
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid
• SMILES: CC(=O)c1ccc(OCCCOc2cc(NC(=O)C(=O)O)c(C)cc2C#N)c(CCC(F)(F)F)c1O
• InChI: InChI=1S/C24H23F3N2O7/c1-13-10-15(12-28)20(11-18(13)29-22(32)23(33)34)36-9-3-8-35-19-5-4-16(14(2)30)21(31)17(19)6-7-24(25,26)27/h4-5,10-11,31H,3,6-9H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: KZPVZLPUPYGEEB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid?

The IUPAC name of 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid (CID 19818607) is 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid.

What is the SMILES notation for 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid?

The canonical SMILES for 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid is CC(=O)c1ccc(OCCCOc2cc(NC(=O)C(=O)O)c(C)cc2C#N)c(CCC(F)(F)F)c1O.

What is the InChIKey of 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid?

The InChIKey is KZPVZLPUPYGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O7/c1-13-10-15(12-28)20(11-18(13)29-22(32)23(33)34)36-9-3-8-35-19-5-4-16(14(2)30)21(31)17(19)6-7-24(25,26)27/h4-5,10-11,31H,3,6-9H2,1-2H3,(H,29,32)(H,33,34).

What are the key properties of 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid?

2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid has a molecular weight of 508.45 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 19818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).