(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate

C18H10F6N2O4 — CID 171485355

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H10F6N2O4/c1-6-4-8(19)7(5-9(6)26-3-2-10(27)25-18(26)29)17(28)30-16-14(23)12(21)11(20)13(22)15(16)24/h4-5H,2-3H2,1H3,(H,25,27,29)
InChIKeyOWNSWFVTDYJEGF-UHFFFAOYSA-N
MW432.28 g/mol
LogP3.50
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate

(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate (PubChem CID 171485355) has the molecular formula C18H10F6N2O4 and a molecular weight of 432.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate
PubChem CID171485355
Molecular FormulaC18H10F6N2O4
Molecular Weight432.28 g/mol
Exact Mass432.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate
SMILESCc1cc(F)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C18H10F6N2O4/c1-6-4-8(19)7(5-9(6)26-3-2-10(27)25-18(26)29)17(28)30-16-14(23)12(21)11(20)13(22)15(16)24/h4-5H,2-3H2,1H3,(H,25,27,29)
InChIKeyOWNSWFVTDYJEGF-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate (CID 171485355) is (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate is Cc1cc(F)c(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1N1CCC(=O)NC1=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate?
The InChIKey is OWNSWFVTDYJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O4/c1-6-4-8(19)7(5-9(6)26-3-2-10(27)25-18(26)29)17(28)30-16-14(23)12(21)11(20)13(22)15(16)24/h4-5H,2-3H2,1H3,(H,25,27,29).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate has a molecular weight of 432.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 171485355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).