2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate

C27H38F3N3O6 — CID 150626067

IUPAC2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate
SMILESCCCCCCCn1c(=O)c(OCc2ccc(OC(C)COC(=O)CC)cc2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C27H38F3N3O6/c1-4-6-7-8-9-16-32-25(35)24(31-33(26(32)36)17-10-15-27(28,29)30)38-19-21-11-13-22(14-12-21)39-20(3)18-37-23(34)5-2/h11-14,20H,4-10,15-19H2,1-3H3
InChIKeyIWXIAZKTPCKZEJ-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.02
Rot. Bonds17

About 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate

2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate (PubChem CID 150626067) has the molecular formula C27H38F3N3O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate.

Molecular Properties

Compound Name2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate
PubChem CID150626067
Molecular FormulaC27H38F3N3O6
Molecular Weight557.61 g/mol
Exact Mass557.27
IUPAC Name2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate
SMILESCCCCCCCn1c(=O)c(OCc2ccc(OC(C)COC(=O)CC)cc2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C27H38F3N3O6/c1-4-6-7-8-9-16-32-25(35)24(31-33(26(32)36)17-10-15-27(28,29)30)38-19-21-11-13-22(14-12-21)39-20(3)18-37-23(34)5-2/h11-14,20H,4-10,15-19H2,1-3H3
InChIKeyIWXIAZKTPCKZEJ-UHFFFAOYSA-N
XLogP5.02
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
4-heptyl-6-(3-hydroxypropylamino)-2-(4,4,4-trifluorobutyl)-1,2,4-triazine-3,5-dione
CID 68811737
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-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
2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
CID 151345194
2-(4-chlorophenoxy)propyl propanoate
CID 174445519
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298839
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
(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
CID 59298844
ethane;ethyl 2-[6-[4-[6-hexyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-2-yl]butyl]cyclohepta-1,4,6-trien-1-yl]sulfanylpropanoate
CID 143092765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate?
The IUPAC name of 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate (CID 150626067) is 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate.
What is the SMILES notation for 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate?
The canonical SMILES for 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate is CCCCCCCn1c(=O)c(OCc2ccc(OC(C)COC(=O)CC)cc2)nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate?
The InChIKey is IWXIAZKTPCKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O6/c1-4-6-7-8-9-16-32-25(35)24(31-33(26(32)36)17-10-15-27(28,29)30)38-19-21-11-13-22(14-12-21)39-20(3)18-37-23(34)5-2/h11-14,20H,4-10,15-19H2,1-3H3.
What are the key properties of 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate?
2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate has a molecular weight of 557.61 g/mol, XLogP of 5.02, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxymethyl]phenoxy]propyl propanoate is sourced from PubChem (CID 150626067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).