[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate

C58H66F14O10 — CID 139054344

IUPAC[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/2C29H33F7O5/c2*1-2-3-4-5-6-7-8-9-10-19-39-23-15-11-22(12-16-23)26(38)41-24-17-13-21(14-18-24)25(37)40-20-27(30,31)28(32,33)29(34,35)36/h2*11-18H,2-10,19-20H2,1H3
InChIKeyYWVHYICNSUQBRJ-UHFFFAOYSA-N
MW1189.13 g/mol
LogP17.61
Rot. Bonds34

About [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate

[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate (PubChem CID 139054344) has the molecular formula C58H66F14O10 and a molecular weight of 1189.13 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate
PubChem CID139054344
Molecular FormulaC58H66F14O10
Molecular Weight1189.13 g/mol
Exact Mass1188.44
IUPAC Name[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/2C29H33F7O5/c2*1-2-3-4-5-6-7-8-9-10-19-39-23-15-11-22(12-16-23)26(38)41-24-17-13-21(14-18-24)25(37)40-20-27(30,31)28(32,33)29(34,35)36/h2*11-18H,2-10,19-20H2,1H3
InChIKeyYWVHYICNSUQBRJ-UHFFFAOYSA-N
XLogP17.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.13
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate?
The IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate (CID 139054344) is [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate.
What is the SMILES notation for [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate?
The canonical SMILES for [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate?
The InChIKey is YWVHYICNSUQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33F7O5/c2*1-2-3-4-5-6-7-8-9-10-19-39-23-15-11-22(12-16-23)26(38)41-24-17-13-21(14-18-24)25(37)40-20-27(30,31)28(32,33)29(34,35)36/h2*11-18H,2-10,19-20H2,1H3.
What are the key properties of [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate?
[4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate has a molecular weight of 1189.13 g/mol, XLogP of 17.61, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)phenyl] 4-undecoxybenzoate is sourced from PubChem (CID 139054344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).