[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate

C42H55F3O5 — CID 14549219

IUPAC[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H55F3O5/c1-3-5-7-9-11-13-15-17-19-39(42(43,44)45)50-41(47)36-26-30-38(31-27-36)49-40(46)35-22-20-33(21-23-35)34-24-28-37(29-25-34)48-32-18-16-14-12-10-8-6-4-2/h20-31,39H,3-19,32H2,1-2H3
InChIKeyDAKXJSXJAKRTHH-UHFFFAOYSA-N
MW696.89 g/mol
LogP12.71
Rot. Bonds24

About [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate

[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 14549219) has the molecular formula C42H55F3O5 and a molecular weight of 696.89 g/mol. Its IUPAC name is [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID14549219
Molecular FormulaC42H55F3O5
Molecular Weight696.89 g/mol
Exact Mass696.40
IUPAC Name[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C42H55F3O5/c1-3-5-7-9-11-13-15-17-19-39(42(43,44)45)50-41(47)36-26-30-38(31-27-36)49-40(46)35-22-20-33(21-23-35)34-24-28-37(29-25-34)48-32-18-16-14-12-10-8-6-4-2/h20-31,39H,3-19,32H2,1-2H3
InChIKeyDAKXJSXJAKRTHH-UHFFFAOYSA-N
XLogP12.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate (CID 14549219) is [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
The InChIKey is DAKXJSXJAKRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F3O5/c1-3-5-7-9-11-13-15-17-19-39(42(43,44)45)50-41(47)36-26-30-38(31-27-36)49-40(46)35-22-20-33(21-23-35)34-24-28-37(29-25-34)48-32-18-16-14-12-10-8-6-4-2/h20-31,39H,3-19,32H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
[4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 696.89 g/mol, XLogP of 12.71, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorododecan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 14549219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).