2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

C26H20F5N3O4 — CID 90036571

IUPAC2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CCc2c(F)c(F)c(F)c(F)c2F)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H20F5N3O4/c27-19-18(20(28)22(30)23(31)21(19)29)11-12-34-26(36)33(15-37-13-16-7-3-1-4-8-16)25(35)24(32-34)38-14-17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyRRWXVDBMQACFDW-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.10
Rot. Bonds10

About 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 90036571) has the molecular formula C26H20F5N3O4 and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID90036571
Molecular FormulaC26H20F5N3O4
Molecular Weight533.45 g/mol
Exact Mass533.14
IUPAC Name2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CCc2c(F)c(F)c(F)c(F)c2F)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H20F5N3O4/c27-19-18(20(28)22(30)23(31)21(19)29)11-12-34-26(36)33(15-37-13-16-7-3-1-4-8-16)25(35)24(32-34)38-14-17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyRRWXVDBMQACFDW-UHFFFAOYSA-N
XLogP4.10
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (CID 90036571) is 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is O=c1c(OCc2ccccc2)nn(CCc2c(F)c(F)c(F)c(F)c2F)c(=O)n1COCc1ccccc1.
What is the InChIKey of 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is RRWXVDBMQACFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O4/c27-19-18(20(28)22(30)23(31)21(19)29)11-12-34-26(36)33(15-37-13-16-7-3-1-4-8-16)25(35)24(32-34)38-14-17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 533.45 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).