[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

C69H80F6O10 — CID 54530729

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5.C31H33F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2;1-3-4-5-6-7-8-21-37-27-17-13-24(14-18-27)23-9-11-25(12-10-23)30(36)39-28-19-15-26(16-20-28)29(35)38-22(2)31(32,33)34/h16-27,35H,3-15,28H2,1-2H3;9-20,22H,3-8,21H2,1-2H3
InChIKeyYWIFQCQPSWCATF-UHFFFAOYSA-N
MW1183.38 g/mol
LogP19.57
Rot. Bonds33

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 54530729) has the molecular formula C69H80F6O10 and a molecular weight of 1183.38 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID54530729
Molecular FormulaC69H80F6O10
Molecular Weight1183.38 g/mol
Exact Mass1182.57
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5.C31H33F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2;1-3-4-5-6-7-8-21-37-27-17-13-24(14-18-27)23-9-11-25(12-10-23)30(36)39-28-19-15-26(16-20-28)29(35)38-22(2)31(32,33)34/h16-27,35H,3-15,28H2,1-2H3;9-20,22H,3-8,21H2,1-2H3
InChIKeyYWIFQCQPSWCATF-UHFFFAOYSA-N
XLogP19.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.38
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (CID 54530729) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is YWIFQCQPSWCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3O5.C31H33F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2;1-3-4-5-6-7-8-21-37-27-17-13-24(14-18-27)23-9-11-25(12-10-23)30(36)39-28-19-15-26(16-20-28)29(35)38-22(2)31(32,33)34/h16-27,35H,3-15,28H2,1-2H3;9-20,22H,3-8,21H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 1183.38 g/mol, XLogP of 19.57, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate;[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 54530729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).