5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one

C15H19O6P — CID 169219761

IUPAC5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one
SMILESCOP(=O)(OC)C1(C)OC(=O)c2ccc(OC3CCC3)cc21
InChIInChI=1S/C15H19O6P/c1-15(22(17,18-2)19-3)13-9-11(20-10-5-4-6-10)7-8-12(13)14(16)21-15/h7-10H,4-6H2,1-3H3
InChIKeyMLFLKXDARSYLLB-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.45
Rot. Bonds5

About 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one

5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one (PubChem CID 169219761) has the molecular formula C15H19O6P and a molecular weight of 326.29 g/mol. Its IUPAC name is 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one
PubChem CID169219761
Molecular FormulaC15H19O6P
Molecular Weight326.29 g/mol
Exact Mass326.09
IUPAC Name5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one
SMILESCOP(=O)(OC)C1(C)OC(=O)c2ccc(OC3CCC3)cc21
InChIInChI=1S/C15H19O6P/c1-15(22(17,18-2)19-3)13-9-11(20-10-5-4-6-10)7-8-12(13)14(16)21-15/h7-10H,4-6H2,1-3H3
InChIKeyMLFLKXDARSYLLB-UHFFFAOYSA-N
XLogP3.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one?
The IUPAC name of 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one (CID 169219761) is 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one.
What is the SMILES notation for 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one?
The canonical SMILES for 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one is COP(=O)(OC)C1(C)OC(=O)c2ccc(OC3CCC3)cc21.
What is the InChIKey of 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one?
The InChIKey is MLFLKXDARSYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O6P/c1-15(22(17,18-2)19-3)13-9-11(20-10-5-4-6-10)7-8-12(13)14(16)21-15/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one?
5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one has a molecular weight of 326.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-3-dimethoxyphosphoryl-3-methyl-2-benzofuran-1-one is sourced from PubChem (CID 169219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).