methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate

C16H6F8N2O4 — CID 14642588

IUPACmethyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate
SMILESCOC(=O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H6F8N2O4/c1-29-15(27)3-5(17)9(21)13(10(22)6(3)18)25-26-14-11(23)7(19)4(16(28)30-2)8(20)12(14)24/h1-2H3/b26-25+
InChIKeyCCXWTEZCJIKKGW-OCEACIFDSA-N
MW442.22 g/mol
LogP4.79
Rot. Bonds4

About methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate

methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate (PubChem CID 14642588) has the molecular formula C16H6F8N2O4 and a molecular weight of 442.22 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate
PubChem CID14642588
Molecular FormulaC16H6F8N2O4
Molecular Weight442.22 g/mol
Exact Mass442.02
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate
SMILESCOC(=O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H6F8N2O4/c1-29-15(27)3-5(17)9(21)13(10(22)6(3)18)25-26-14-11(23)7(19)4(16(28)30-2)8(20)12(14)24/h1-2H3/b26-25+
InChIKeyCCXWTEZCJIKKGW-OCEACIFDSA-N
XLogP4.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate 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 methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate (CID 14642588) is methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate is COC(=O)c1c(F)c(F)c(/N=N/c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate?
The InChIKey is CCXWTEZCJIKKGW-OCEACIFDSA-N. The full InChI is InChI=1S/C16H6F8N2O4/c1-29-15(27)3-5(17)9(21)13(10(22)6(3)18)25-26-14-11(23)7(19)4(16(28)30-2)8(20)12(14)24/h1-2H3/b26-25+.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate?
methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate has a molecular weight of 442.22 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methoxycarbonylphenyl)diazenyl]benzoate is sourced from PubChem (CID 14642588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).