2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid

C22H28F3N3O6 — CID 68811739

IUPAC2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid
SMILESCn1c(=O)c(OCCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C22H28F3N3O6/c1-21(2,19(30)31)34-16-10-8-15(9-11-16)7-4-5-14-33-17-18(29)27(3)20(32)28(26-17)13-6-12-22(23,24)25/h8-11H,4-7,12-14H2,1-3H3,(H,30,31)
InChIKeyQNLAIQGDNFPQBL-UHFFFAOYSA-N
MW487.48 g/mol
LogP2.93
Rot. Bonds12

About 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid

2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid (PubChem CID 68811739) has the molecular formula C22H28F3N3O6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid
PubChem CID68811739
Molecular FormulaC22H28F3N3O6
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid
SMILESCn1c(=O)c(OCCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C22H28F3N3O6/c1-21(2,19(30)31)34-16-10-8-15(9-11-16)7-4-5-14-33-17-18(29)27(3)20(32)28(26-17)13-6-12-22(23,24)25/h8-11H,4-7,12-14H2,1-3H3,(H,30,31)
InChIKeyQNLAIQGDNFPQBL-UHFFFAOYSA-N
XLogP2.93
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid
CID 68810394
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68810807
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid
CID 68812064
2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate
CID 154075595
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 87584537
2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid
CID 68812807
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
CID 68810710
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
CID 11853594
2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
CID 68820734
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid (CID 68811739) is 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid is Cn1c(=O)c(OCCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid?
The InChIKey is QNLAIQGDNFPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O6/c1-21(2,19(30)31)34-16-10-8-15(9-11-16)7-4-5-14-33-17-18(29)27(3)20(32)28(26-17)13-6-12-22(23,24)25/h8-11H,4-7,12-14H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid?
2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid has a molecular weight of 487.48 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid is sourced from PubChem (CID 68811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).