bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate

C52H54F6N2O4 — CID 88618163

IUPACbis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate
SMILESCCc1ccccc1C(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)OC(=O)C(=O)OC(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)c1ccccc1CC
InChIInChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-27-45(35)49(59-3,29-17-15-23-39-33-41(51(53,54)55)31-37-21-7-11-25-43(37)39)63-47(61)48(62)64-50(60-4,46-28-14-10-20-36(46)6-2)30-18-16-24-40-34-42(52(56,57)58)32-38-22-8-12-26-44(38)40/h7-14,19-22,25-28,31-34,59-60H,5-6,15-18,23-24,29-30H2,1-4H3
InChIKeyRCPHKBIURXCRHG-UHFFFAOYSA-N
MW885.00 g/mol
LogP12.51
Rot. Bonds18

About bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate

bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate (PubChem CID 88618163) has the molecular formula C52H54F6N2O4 and a molecular weight of 885.00 g/mol. Its IUPAC name is bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate.

Molecular Properties

Compound Namebis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate
PubChem CID88618163
Molecular FormulaC52H54F6N2O4
Molecular Weight885.00 g/mol
Exact Mass884.40
IUPAC Namebis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate
SMILESCCc1ccccc1C(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)OC(=O)C(=O)OC(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)c1ccccc1CC
InChIInChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-27-45(35)49(59-3,29-17-15-23-39-33-41(51(53,54)55)31-37-21-7-11-25-43(37)39)63-47(61)48(62)64-50(60-4,46-28-14-10-20-36(46)6-2)30-18-16-24-40-34-42(52(56,57)58)32-38-22-8-12-26-44(38)40/h7-14,19-22,25-28,31-34,59-60H,5-6,15-18,23-24,29-30H2,1-4H3
InChIKeyRCPHKBIURXCRHG-UHFFFAOYSA-N
XLogP12.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate?
The IUPAC name of bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate (CID 88618163) is bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate.
What is the SMILES notation for bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate?
The canonical SMILES for bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate is CCc1ccccc1C(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)OC(=O)C(=O)OC(CCCCc1cc(C(F)(F)F)cc2ccccc12)(NC)c1ccccc1CC.
What is the InChIKey of bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate?
The InChIKey is RCPHKBIURXCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-27-45(35)49(59-3,29-17-15-23-39-33-41(51(53,54)55)31-37-21-7-11-25-43(37)39)63-47(61)48(62)64-50(60-4,46-28-14-10-20-36(46)6-2)30-18-16-24-40-34-42(52(56,57)58)32-38-22-8-12-26-44(38)40/h7-14,19-22,25-28,31-34,59-60H,5-6,15-18,23-24,29-30H2,1-4H3.
What are the key properties of bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate?
bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate has a molecular weight of 885.00 g/mol, XLogP of 12.51, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-ethylphenyl)-1-(methylamino)-5-[3-(trifluoromethyl)naphthalen-1-yl]pentyl] oxalate is sourced from PubChem (CID 88618163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).