dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate

C50H54F6N2O4 — CID 102407985

IUPACdioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(C(=O)OCCCCCCCC)cc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C50H54F6N2O4/c1-3-5-7-9-11-13-31-61-47(59)43-33-46(58-42-29-21-38(22-30-42)36-17-25-40(26-18-36)50(54,55)56)44(48(60)62-32-14-12-10-8-6-4-2)34-45(43)57-41-27-19-37(20-28-41)35-15-23-39(24-16-35)49(51,52)53/h15-30,33-34,57-58H,3-14,31-32H2,1-2H3
InChIKeyKNQDTKAPCIFSHT-UHFFFAOYSA-N
MW860.98 g/mol
LogP15.58
Rot. Bonds22

About dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate

dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate (PubChem CID 102407985) has the molecular formula C50H54F6N2O4 and a molecular weight of 860.98 g/mol. Its IUPAC name is dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate
PubChem CID102407985
Molecular FormulaC50H54F6N2O4
Molecular Weight860.98 g/mol
Exact Mass860.40
IUPAC Namedioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(C(=O)OCCCCCCCC)cc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C50H54F6N2O4/c1-3-5-7-9-11-13-31-61-47(59)43-33-46(58-42-29-21-38(22-30-42)36-17-25-40(26-18-36)50(54,55)56)44(48(60)62-32-14-12-10-8-6-4-2)34-45(43)57-41-27-19-37(20-28-41)35-15-23-39(24-16-35)49(51,52)53/h15-30,33-34,57-58H,3-14,31-32H2,1-2H3
InChIKeyKNQDTKAPCIFSHT-UHFFFAOYSA-N
XLogP15.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 515.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
hexyl 2-amino-5-(4-aminoanilino)benzoate
CID 142593390
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
CID 172705473
CID 172705473
2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 125292928
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687

Frequently Asked Questions

What is the IUPAC name of dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate?
The IUPAC name of dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate (CID 102407985) is dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate?
The canonical SMILES for dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate is CCCCCCCCOC(=O)c1cc(Nc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(C(=O)OCCCCCCCC)cc1Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate?
The InChIKey is KNQDTKAPCIFSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F6N2O4/c1-3-5-7-9-11-13-31-61-47(59)43-33-46(58-42-29-21-38(22-30-42)36-17-25-40(26-18-36)50(54,55)56)44(48(60)62-32-14-12-10-8-6-4-2)34-45(43)57-41-27-19-37(20-28-41)35-15-23-39(24-16-35)49(51,52)53/h15-30,33-34,57-58H,3-14,31-32H2,1-2H3.
What are the key properties of dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate?
dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate has a molecular weight of 860.98 g/mol, XLogP of 15.58, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2,5-bis[4-[4-(trifluoromethyl)phenyl]anilino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 102407985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).