benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate

C17H17F2O5P — CID 10761648

IUPACbenzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate
SMILESCOP(=O)(OC)C(F)(F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H17F2O5P/c1-22-25(21,23-2)17(18,19)15-10-8-14(9-11-15)16(20)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDVUPKKZXEAONHD-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.58
Rot. Bonds7

About benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate

benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate (PubChem CID 10761648) has the molecular formula C17H17F2O5P and a molecular weight of 370.29 g/mol. Its IUPAC name is benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate
PubChem CID10761648
Molecular FormulaC17H17F2O5P
Molecular Weight370.29 g/mol
Exact Mass370.08
IUPAC Namebenzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate
SMILESCOP(=O)(OC)C(F)(F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H17F2O5P/c1-22-25(21,23-2)17(18,19)15-10-8-14(9-11-15)16(20)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDVUPKKZXEAONHD-UHFFFAOYSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Di-(2-ethylhexyl) terephthalate
CID 22932
Dibutyl terephthalate
CID 16066
Neopentyl glycol dibenzoate
CID 20169
Tetramethylene dibenzoate
CID 29511
Diethyl terephthalate
CID 12483
3,3'-Oxybis-1-propanol dibenzoate
CID 66752
Dioctyl terephthalate
CID 62546
1,4-Bis(benzoyloxymethyl)cyclohexane
CID 118244
Diisobutyl terephthalate
CID 29218
1,3-Propanediol, 1,3-dibenzoate
CID 17143
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Methyl 4-(trifluoromethyl)benzoate
CID 520447

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate?
The IUPAC name of benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate (CID 10761648) is benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate.
What is the SMILES notation for benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate?
The canonical SMILES for benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate is COP(=O)(OC)C(F)(F)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate?
The InChIKey is DVUPKKZXEAONHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2O5P/c1-22-25(21,23-2)17(18,19)15-10-8-14(9-11-15)16(20)24-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate?
benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate has a molecular weight of 370.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate is sourced from PubChem (CID 10761648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).