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

C56H80F10N4O12 — CID 161000143

IUPACbis[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
SMILESCCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC
InChIInChI=1S/C24H42N4O8.C18H12F10.C14H26O4/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;1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20;1-7-14(6,12(16)18-9-3)10-13(4,5)11(15)17-8-2/h9-16H2,1-8H3,(H,25,31)(H,26,32);5-6H,3-4H2,1-2H3;7-10H2,1-6H3
InChIKeyTVTNFTAKSAQXBO-UHFFFAOYSA-N
MW1191.25 g/mol
LogP13.64
Rot. Bonds27

About 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

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 (PubChem CID 161000143) has the molecular formula C56H80F10N4O12 and a molecular weight of 1191.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[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
PubChem CID161000143
Molecular FormulaC56H80F10N4O12
Molecular Weight1191.25 g/mol
Exact Mass1190.56
IUPAC Namebis[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
SMILESCCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC
InChIInChI=1S/C24H42N4O8.C18H12F10.C14H26O4/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;1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20;1-7-14(6,12(16)18-9-3)10-13(4,5)11(15)17-8-2/h9-16H2,1-8H3,(H,25,31)(H,26,32);5-6H,3-4H2,1-2H3;7-10H2,1-6H3
InChIKeyTVTNFTAKSAQXBO-UHFFFAOYSA-N
XLogP13.64
TPSA206.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.25
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl prop-2-enoate
CID 87421458
2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
CID 90961695
[(butan-2-ylideneamino)oxycarbonylamino]methyl 2-methylbutanoate
CID 122533665
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
7-(2-acetyloxyethoxy)-4-ethoxycarbonyl-2-ethyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 118602079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)=NOC(=O)NCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCNC(=O)ON=C(C)CC.CCC(CC(C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.CCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is TVTNFTAKSAQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O8.C18H12F10.C14H26O4/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;1-3-6(8-11(21)15(25)18(28)16(26)12(8)22)4-5(2)7-9(19)13(23)17(27)14(24)10(7)20;1-7-14(6,12(16)18-9-3)10-13(4,5)11(15)17-8-2/h9-16H2,1-8H3,(H,25,31)(H,26,32);5-6H,3-4H2,1-2H3;7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1191.25 g/mol, XLogP of 13.64, 27 rotatable bonds, 2 hydrogen bond donors, and 14 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;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 is sourced from PubChem (CID 161000143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).