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

C15H8F6N2O6 — CID 10526436

IUPAC1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H8F6N2O6/c16-5-3-23(15(27)22-14(5)26)4-28-6(24)1-2-7(25)29-13-11(20)9(18)8(17)10(19)12(13)21/h3H,1-2,4H2,(H,22,26,27)
InChIKeyYMLKHWOYYLZIPH-UHFFFAOYSA-N
MW426.23 g/mol
LogP1.26
Rot. Bonds6

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

1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate (PubChem CID 10526436) has the molecular formula C15H8F6N2O6 and a molecular weight of 426.23 g/mol. Its IUPAC name is 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
PubChem CID10526436
Molecular FormulaC15H8F6N2O6
Molecular Weight426.23 g/mol
Exact Mass426.03
IUPAC Name1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H8F6N2O6/c16-5-3-23(15(27)22-14(5)26)4-28-6(24)1-2-7(25)29-13-11(20)9(18)8(17)10(19)12(13)21/h3H,1-2,4H2,(H,22,26,27)
InChIKeyYMLKHWOYYLZIPH-UHFFFAOYSA-N
XLogP1.26
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
CID 10623582
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-(methylamino)-4-oxobutanoate;methane
CID 158179056
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-(methylamino)pent-4-enoate
CID 158574269
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
CID 13014276
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-aminohexanoate
CID 15172520
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl prop-1-en-2-yl carbonate
CID 10377149
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl N-propylcarbamate
CID 121461121
methyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 637881
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680056
1-(1,3-dihydroxypropan-2-yloxymethyl)-5-fluoropyrimidine-2,4-dione
CID 3010090
(5-fluoro-2,4-dioxopyrimidin-1-yl)methylurea
CID 70581549

Frequently Asked Questions

What is the IUPAC name of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The IUPAC name of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate (CID 10526436) is 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate.
What is the SMILES notation for 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The canonical SMILES for 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate is O=C(CCC(=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] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
The InChIKey is YMLKHWOYYLZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N2O6/c16-5-3-23(15(27)22-14(5)26)4-28-6(24)1-2-7(25)29-13-11(20)9(18)8(17)10(19)12(13)21/h3H,1-2,4H2,(H,22,26,27).
What are the key properties of 1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate?
1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate has a molecular weight of 426.23 g/mol, XLogP of 1.26, 6 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] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate is sourced from PubChem (CID 10526436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).