(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C26H27F5N4O7 — CID 172946416

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)nn1
InChIInChI=1S/C26H27F5N4O7/c1-16-32-34-26(35-33-16)17-2-4-18(5-3-17)41-15-14-40-13-12-39-11-10-38-9-8-37-7-6-19(36)42-25-23(30)21(28)20(27)22(29)24(25)31/h2-5H,6-15H2,1H3
InChIKeyHQXCHLKGHOSGGV-UHFFFAOYSA-N
MW602.51 g/mol
LogP3.38
Rot. Bonds18

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 172946416) has the molecular formula C26H27F5N4O7 and a molecular weight of 602.51 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID172946416
Molecular FormulaC26H27F5N4O7
Molecular Weight602.51 g/mol
Exact Mass602.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)nn1
InChIInChI=1S/C26H27F5N4O7/c1-16-32-34-26(35-33-16)17-2-4-18(5-3-17)41-15-14-40-13-12-39-11-10-38-9-8-37-7-6-19(36)42-25-23(30)21(28)20(27)22(29)24(25)31/h2-5H,6-15H2,1H3
InChIKeyHQXCHLKGHOSGGV-UHFFFAOYSA-N
XLogP3.38
TPSA124.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 172946416) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)nn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is HQXCHLKGHOSGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O7/c1-16-32-34-26(35-33-16)17-2-4-18(5-3-17)41-15-14-40-13-12-39-11-10-38-9-8-37-7-6-19(36)42-25-23(30)21(28)20(27)22(29)24(25)31/h2-5H,6-15H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 602.51 g/mol, XLogP of 3.38, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 172946416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).