2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate

C28H27F13O3 — CID 88619842

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F13O3/c1-2-3-4-5-6-7-16-43-21-14-12-19(13-15-21)18-8-10-20(11-9-18)22(42)44-17-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h8-15H,2-7,16-17H2,1H3
InChIKeyFMHCDFLZIJWKKA-UHFFFAOYSA-N
MW658.50 g/mol
LogP9.99
Rot. Bonds16

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate (PubChem CID 88619842) has the molecular formula C28H27F13O3 and a molecular weight of 658.50 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
PubChem CID88619842
Molecular FormulaC28H27F13O3
Molecular Weight658.50 g/mol
Exact Mass658.18
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H27F13O3/c1-2-3-4-5-6-7-16-43-21-14-12-19(13-15-21)18-8-10-20(11-9-18)22(42)44-17-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h8-15H,2-7,16-17H2,1H3
InChIKeyFMHCDFLZIJWKKA-UHFFFAOYSA-N
XLogP9.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate (CID 88619842) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate?
The InChIKey is FMHCDFLZIJWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F13O3/c1-2-3-4-5-6-7-16-43-21-14-12-19(13-15-21)18-8-10-20(11-9-18)22(42)44-17-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h8-15H,2-7,16-17H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate has a molecular weight of 658.50 g/mol, XLogP of 9.99, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 88619842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).