dibenzyl 2-(2,2-difluoroethyl)propanedioate

C19H18F2O4 — CID 177361519

IUPACdibenzyl 2-(2,2-difluoroethyl)propanedioate
SMILESO=C(OCc1ccccc1)C(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18F2O4/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyXNOVDINOJOXRQJ-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.74
Rot. Bonds8

About dibenzyl 2-(2,2-difluoroethyl)propanedioate

dibenzyl 2-(2,2-difluoroethyl)propanedioate (PubChem CID 177361519) has the molecular formula C19H18F2O4 and a molecular weight of 348.34 g/mol. Its IUPAC name is dibenzyl 2-(2,2-difluoroethyl)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(2,2-difluoroethyl)propanedioate
PubChem CID177361519
Molecular FormulaC19H18F2O4
Molecular Weight348.34 g/mol
Exact Mass348.12
IUPAC Namedibenzyl 2-(2,2-difluoroethyl)propanedioate
SMILESO=C(OCc1ccccc1)C(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18F2O4/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyXNOVDINOJOXRQJ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 2-amino-2-hydroxyacetate
CID 123342440
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(2,2-difluoroethyl)propanedioate?
The IUPAC name of dibenzyl 2-(2,2-difluoroethyl)propanedioate (CID 177361519) is dibenzyl 2-(2,2-difluoroethyl)propanedioate.
What is the SMILES notation for dibenzyl 2-(2,2-difluoroethyl)propanedioate?
The canonical SMILES for dibenzyl 2-(2,2-difluoroethyl)propanedioate is O=C(OCc1ccccc1)C(CC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(2,2-difluoroethyl)propanedioate?
The InChIKey is XNOVDINOJOXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O4/c20-17(21)11-16(18(22)24-12-14-7-3-1-4-8-14)19(23)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2.
What are the key properties of dibenzyl 2-(2,2-difluoroethyl)propanedioate?
dibenzyl 2-(2,2-difluoroethyl)propanedioate has a molecular weight of 348.34 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(2,2-difluoroethyl)propanedioate is sourced from PubChem (CID 177361519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).