[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate

C16H14ClFN2O6 — CID 153342218

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate
SMILESO=C(OCC1(F)CCC(O)(n2ccc(=O)[nH]c2=O)O1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2O6/c17-11-3-1-2-10(8-11)13(22)25-9-15(18)5-6-16(24,26-15)20-7-4-12(21)19-14(20)23/h1-4,7-8,24H,5-6,9H2,(H,19,21,23)
InChIKeyOJJMYYPDLGRZSN-UHFFFAOYSA-N
MW384.75 g/mol
LogP1.13
Rot. Bonds4

About [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate

[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate (PubChem CID 153342218) has the molecular formula C16H14ClFN2O6 and a molecular weight of 384.75 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate
PubChem CID153342218
Molecular FormulaC16H14ClFN2O6
Molecular Weight384.75 g/mol
Exact Mass384.05
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate
SMILESO=C(OCC1(F)CCC(O)(n2ccc(=O)[nH]c2=O)O1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2O6/c17-11-3-1-2-10(8-11)13(22)25-9-15(18)5-6-16(24,26-15)20-7-4-12(21)19-14(20)23/h1-4,7-8,24H,5-6,9H2,(H,19,21,23)
InChIKeyOJJMYYPDLGRZSN-UHFFFAOYSA-N
XLogP1.13
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate (CID 153342218) is [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate is O=C(OCC1(F)CCC(O)(n2ccc(=O)[nH]c2=O)O1)c1cccc(Cl)c1.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
The InChIKey is OJJMYYPDLGRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O6/c17-11-3-1-2-10(8-11)13(22)25-9-15(18)5-6-16(24,26-15)20-7-4-12(21)19-14(20)23/h1-4,7-8,24H,5-6,9H2,(H,19,21,23).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate?
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate has a molecular weight of 384.75 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-hydroxyoxolan-2-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 153342218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).