5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one

C14H15F2O5P — CID 169219820

IUPAC5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one
SMILESCOP(OC)C1OC(=O)c2ccc(OC3CC(F)(F)C3)cc21
InChIInChI=1S/C14H15F2O5P/c1-18-22(19-2)13-11-5-8(3-4-10(11)12(17)21-13)20-9-6-14(15,16)7-9/h3-5,9,13H,6-7H2,1-2H3
InChIKeyIDWXKJDPYBBXHA-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.64
Rot. Bonds5

About 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one

5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one (PubChem CID 169219820) has the molecular formula C14H15F2O5P and a molecular weight of 332.24 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one
PubChem CID169219820
Molecular FormulaC14H15F2O5P
Molecular Weight332.24 g/mol
Exact Mass332.06
IUPAC Name5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one
SMILESCOP(OC)C1OC(=O)c2ccc(OC3CC(F)(F)C3)cc21
InChIInChI=1S/C14H15F2O5P/c1-18-22(19-2)13-11-5-8(3-4-10(11)12(17)21-13)20-9-6-14(15,16)7-9/h3-5,9,13H,6-7H2,1-2H3
InChIKeyIDWXKJDPYBBXHA-UHFFFAOYSA-N
XLogP3.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one (CID 169219820) is 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one is COP(OC)C1OC(=O)c2ccc(OC3CC(F)(F)C3)cc21.
What is the InChIKey of 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one?
The InChIKey is IDWXKJDPYBBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2O5P/c1-18-22(19-2)13-11-5-8(3-4-10(11)12(17)21-13)20-9-6-14(15,16)7-9/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one?
5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one has a molecular weight of 332.24 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclobutyl)oxy-3-dimethoxyphosphanyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 169219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).