[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate

C16H16ClFN2O5 — CID 164882176

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate
SMILESCOC(F)(CCn1ccc(=O)[nH]c1=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClFN2O5/c1-24-16(18,6-8-20-7-5-13(21)19-15(20)23)10-25-14(22)11-3-2-4-12(17)9-11/h2-5,7,9H,6,8,10H2,1H3,(H,19,21,23)
InChIKeyWAFSXRNBTPWDTB-UHFFFAOYSA-N
MW370.76 g/mol
LogP1.75
Rot. Bonds7

About [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate

[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate (PubChem CID 164882176) has the molecular formula C16H16ClFN2O5 and a molecular weight of 370.76 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate
PubChem CID164882176
Molecular FormulaC16H16ClFN2O5
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate
SMILESCOC(F)(CCn1ccc(=O)[nH]c1=O)COC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClFN2O5/c1-24-16(18,6-8-20-7-5-13(21)19-15(20)23)10-25-14(22)11-3-2-4-12(17)9-11/h2-5,7,9H,6,8,10H2,1H3,(H,19,21,23)
InChIKeyWAFSXRNBTPWDTB-UHFFFAOYSA-N
XLogP1.75
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate (CID 164882176) is [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate is COC(F)(CCn1ccc(=O)[nH]c1=O)COC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate?
The InChIKey is WAFSXRNBTPWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O5/c1-24-16(18,6-8-20-7-5-13(21)19-15(20)23)10-25-14(22)11-3-2-4-12(17)9-11/h2-5,7,9H,6,8,10H2,1H3,(H,19,21,23).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate?
[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate has a molecular weight of 370.76 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate is sourced from PubChem (CID 164882176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).