dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate

C15H12F8O5 — CID 170857446

IUPACdimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1C(=O)OC
InChIInChI=1S/C15H12F8O5/c1-26-10(24)8-4-3-7(5-9(8)11(25)27-2)28-6-13(18,19)15(22,23)14(20,21)12(16)17/h3-5,12H,6H2,1-2H3
InChIKeyXNICEPCISYNUBM-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.81
Rot. Bonds8

About dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate

dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate (PubChem CID 170857446) has the molecular formula C15H12F8O5 and a molecular weight of 424.24 g/mol. Its IUPAC name is dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
PubChem CID170857446
Molecular FormulaC15H12F8O5
Molecular Weight424.24 g/mol
Exact Mass424.06
IUPAC Namedimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1C(=O)OC
InChIInChI=1S/C15H12F8O5/c1-26-10(24)8-4-3-7(5-9(8)11(25)27-2)28-6-13(18,19)15(22,23)14(20,21)12(16)17/h3-5,12H,6H2,1-2H3
InChIKeyXNICEPCISYNUBM-UHFFFAOYSA-N
XLogP3.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate (CID 170857446) is dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate?
The InChIKey is XNICEPCISYNUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F8O5/c1-26-10(24)8-4-3-7(5-9(8)11(25)27-2)28-6-13(18,19)15(22,23)14(20,21)12(16)17/h3-5,12H,6H2,1-2H3.
What are the key properties of dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate?
dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate has a molecular weight of 424.24 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 170857446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).