1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate

C17H12F6N2O6 — CID 10623582

IUPAC1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C17H12F6N2O6/c18-7-5-25(17(29)24-16(7)28)6-30-8(26)3-1-2-4-9(27)31-15-13(22)11(20)10(19)12(21)14(15)23/h5H,1-4,6H2,(H,24,28,29)
InChIKeyLAXYELUBIVBINC-UHFFFAOYSA-N
MW454.28 g/mol
LogP2.04
Rot. Bonds8

About 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate

1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate (PubChem CID 10623582) has the molecular formula C17H12F6N2O6 and a molecular weight of 454.28 g/mol. Its IUPAC name is 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate.

Molecular Properties

Compound Name1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
PubChem CID10623582
Molecular FormulaC17H12F6N2O6
Molecular Weight454.28 g/mol
Exact Mass454.06
IUPAC Name1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C17H12F6N2O6/c18-7-5-25(17(29)24-16(7)28)6-30-8(26)3-1-2-4-9(27)31-15-13(22)11(20)10(19)12(21)14(15)23/h5H,1-4,6H2,(H,24,28,29)
InChIKeyLAXYELUBIVBINC-UHFFFAOYSA-N
XLogP2.04
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate?
The IUPAC name of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate (CID 10623582) is 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate.
What is the SMILES notation for 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate?
The canonical SMILES for 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate is O=C(CCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate?
The InChIKey is LAXYELUBIVBINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O6/c18-7-5-25(17(29)24-16(7)28)6-30-8(26)3-1-2-4-9(27)31-15-13(22)11(20)10(19)12(21)14(15)23/h5H,1-4,6H2,(H,24,28,29).
What are the key properties of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate?
1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate has a molecular weight of 454.28 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate is sourced from PubChem (CID 10623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).