[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C17H17ClN2O6 — CID 15995523

IUPAC[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN2O6/c1-9-7-20(17(24)19-14(9)22)15-12(18)13(21)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,21H,8H2,1H3,(H,19,22,24)
InChIKeyKQBLDEJIAOUMDH-UHFFFAOYSA-N
MW380.78 g/mol
LogP0.57
Rot. Bonds4

About [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 15995523) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID15995523
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN2O6/c1-9-7-20(17(24)19-14(9)22)15-12(18)13(21)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,21H,8H2,1H3,(H,19,22,24)
InChIKeyKQBLDEJIAOUMDH-UHFFFAOYSA-N
XLogP0.57
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 15995523) is [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2Cl)c(=O)[nH]c1=O.
What is the InChIKey of [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is KQBLDEJIAOUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6/c1-9-7-20(17(24)19-14(9)22)15-12(18)13(21)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,21H,8H2,1H3,(H,19,22,24).
What are the key properties of [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 380.78 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15995523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).