bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene

C62H84F6N4O8 — CID 159644655

IUPACbis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene
SMILESCCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CCC(CC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H42N4O8.C20H20F6.C18H22/c1-9-17(4)27-35-21(31)25-12-14-33-19(29)23(6,7)16-24(8,11-3)20(30)34-15-13-26-22(32)36-28-18(5)10-2;1-3-14(16-6-10-18(11-7-16)20(24,25)26)12-13(2)15-4-8-17(9-5-15)19(21,22)23;1-3-16(18-12-8-5-9-13-18)14-15(2)17-10-6-4-7-11-17/h9-16H2,1-8H3,(H,25,31)(H,26,32);4-11,13-14H,3,12H2,1-2H3;4-13,15-16H,3,14H2,1-2H3
InChIKeyMQUMGGMUEUTWII-UHFFFAOYSA-N
MW1127.36 g/mol
LogP16.72
Rot. Bonds25

About bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene

bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene (PubChem CID 159644655) has the molecular formula C62H84F6N4O8 and a molecular weight of 1127.36 g/mol. Its IUPAC name is bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namebis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene
PubChem CID159644655
Molecular FormulaC62H84F6N4O8
Molecular Weight1127.36 g/mol
Exact Mass1126.62
IUPAC Namebis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene
SMILESCCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CCC(CC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H42N4O8.C20H20F6.C18H22/c1-9-17(4)27-35-21(31)25-12-14-33-19(29)23(6,7)16-24(8,11-3)20(30)34-15-13-26-22(32)36-28-18(5)10-2;1-3-14(16-6-10-18(11-7-16)20(24,25)26)12-13(2)15-4-8-17(9-5-15)19(21,22)23;1-3-16(18-12-8-5-9-13-18)14-15(2)17-10-6-4-7-11-17/h9-16H2,1-8H3,(H,25,31)(H,26,32);4-11,13-14H,3,12H2,1-2H3;4-13,15-16H,3,14H2,1-2H3
InChIKeyMQUMGGMUEUTWII-UHFFFAOYSA-N
XLogP16.72
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.36
LogP ≤ 516.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;diethyl 2-ethyl-2,4,4-trimethylpentanedioate;1,2,3,4,5-pentafluoro-6-[4-(2,3,4,5,6-pentafluorophenyl)hexan-2-yl]benzene
CID 161000143
butan-2-ylbenzene;2-[[(E)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyanoethyl 2-methylbutanoate
CID 172943468
2-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]ethyl 2-(2-aminoethyl)-2,3,3-trimethylbutanoate
CID 145353862
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159334630
ethyl (2R)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 178178540
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381

Frequently Asked Questions

What is the IUPAC name of bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene?
The IUPAC name of bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene (CID 159644655) is bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene is CCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.CCC(CC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene?
The InChIKey is MQUMGGMUEUTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O8.C20H20F6.C18H22/c1-9-17(4)27-35-21(31)25-12-14-33-19(29)23(6,7)16-24(8,11-3)20(30)34-15-13-26-22(32)36-28-18(5)10-2;1-3-14(16-6-10-18(11-7-16)20(24,25)26)12-13(2)15-4-8-17(9-5-15)19(21,22)23;1-3-16(18-12-8-5-9-13-18)14-15(2)17-10-6-4-7-11-17/h9-16H2,1-8H3,(H,25,31)(H,26,32);4-11,13-14H,3,12H2,1-2H3;4-13,15-16H,3,14H2,1-2H3.
What are the key properties of bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene?
bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene has a molecular weight of 1127.36 g/mol, XLogP of 16.72, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;(1-ethyl-3-phenylbutyl)benzene;1-[1-ethyl-3-[4-(trifluoromethyl)phenyl]butyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159644655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).