2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

C163H205FO39 — CID 160568706

IUPAC2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C
InChIInChI=1S/C55H69FO13.C55H70O13.C53H66O13/c1-9-11-12-14-38-16-18-40(19-17-38)43-21-24-46(47(56)29-43)45-23-20-41(27-39(45)10-2)42-22-25-48(44(28-42)15-13-26-65-53(61)36(3)4)66-32-55(35-69-54(62)37(5)6,33-67-51(59)30-49(57)63-7)34-68-52(60)31-50(58)64-8;1-10-13-14-16-38-18-20-41(21-19-38)42-22-24-43(25-23-42)46-27-26-44(29-39(46)11-2)47-30-45(17-15-28-64-49(56)36(4)5)48(31-40(47)12-3)65-32-55(33-66-50(57)37(6)7,34-67-53(60)51(58)62-8)35-68-54(61)52(59)63-9;1-9-11-12-14-37-16-18-39(19-17-37)40-20-22-41(23-21-40)45-26-24-42(29-38(45)10-2)43-25-27-46(44(30-43)15-13-28-62-47(54)35(3)4)63-31-53(32-64-48(55)36(5)6,33-65-51(58)49(56)60-7)34-66-52(59)50(57)61-8/h20-25,27-29,38,40H,3,5,9-19,26,30-35H2,1-2,4,6-8H3;22-27,29-31,38,41H,4,6,10-21,28,32-35H2,1-3,5,7-9H3;20-27,29-30,37,39H,3,5,9-19,28,31-34H2,1-2,4,6-8H3
InChIKeyRAGPZBAZCMDMCA-UHFFFAOYSA-N
MW2807.39 g/mol
LogP29.70
Rot. Bonds74

About 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (PubChem CID 160568706) has the molecular formula C163H205FO39 and a molecular weight of 2807.39 g/mol. Its IUPAC name is 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
PubChem CID160568706
Molecular FormulaC163H205FO39
Molecular Weight2807.39 g/mol
Exact Mass2805.40
IUPAC Name2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C
InChIInChI=1S/C55H69FO13.C55H70O13.C53H66O13/c1-9-11-12-14-38-16-18-40(19-17-38)43-21-24-46(47(56)29-43)45-23-20-41(27-39(45)10-2)42-22-25-48(44(28-42)15-13-26-65-53(61)36(3)4)66-32-55(35-69-54(62)37(5)6,33-67-51(59)30-49(57)63-7)34-68-52(60)31-50(58)64-8;1-10-13-14-16-38-18-20-41(21-19-38)42-22-24-43(25-23-42)46-27-26-44(29-39(46)11-2)47-30-45(17-15-28-64-49(56)36(4)5)48(31-40(47)12-3)65-32-55(33-66-50(57)37(6)7,34-67-53(60)51(58)62-8)35-68-54(61)52(59)63-9;1-9-11-12-14-37-16-18-39(19-17-37)40-20-22-41(23-21-40)45-26-24-42(29-38(45)10-2)43-25-27-46(44(30-43)15-13-28-62-47(54)35(3)4)63-31-53(32-64-48(55)36(5)6,33-65-51(58)49(56)60-7)34-66-52(59)50(57)61-8/h20-25,27-29,38,40H,3,5,9-19,26,30-35H2,1-2,4,6-8H3;22-27,29-31,38,41H,4,6,10-21,28,32-35H2,1-3,5,7-9H3;20-27,29-30,37,39H,3,5,9-19,28,31-34H2,1-2,4,6-8H3
InChIKeyRAGPZBAZCMDMCA-UHFFFAOYSA-N
XLogP29.70
TPSA501.09 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds74
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002807.39
LogP ≤ 529.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate with MolForge

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Launch Full Analysis

Related Compounds

3-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156116
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate;2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate;2-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 1-O-methyl oxalate
CID 158399924
4-O-[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(3-methoxycarbonylbut-3-enoyloxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl 2-methylidenebutanedioate
CID 155156267
2-O-[2-[[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156684
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[3-(3-hydroxypropyl)-4-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300650
3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
CID 155156094
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156517
4-O-[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155156729
3-[5-[2,2-bis(2-methylprop-2-enoyloxymethyl)-3-sulfanylpropoxy]-2-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-(3-sulfanylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300534
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate
CID 155156438
[2-[[4-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156945
1-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-methylidene-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate
CID 155156701

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (CID 160568706) is 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)ccc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)c(CC)c2)ccc1OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC(=O)C(=C)C.
What is the InChIKey of 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The InChIKey is RAGPZBAZCMDMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69FO13.C55H70O13.C53H66O13/c1-9-11-12-14-38-16-18-40(19-17-38)43-21-24-46(47(56)29-43)45-23-20-41(27-39(45)10-2)42-22-25-48(44(28-42)15-13-26-65-53(61)36(3)4)66-32-55(35-69-54(62)37(5)6,33-67-51(59)30-49(57)63-7)34-68-52(60)31-50(58)64-8;1-10-13-14-16-38-18-20-41(21-19-38)42-22-24-43(25-23-42)46-27-26-44(29-39(46)11-2)47-30-45(17-15-28-64-49(56)36(4)5)48(31-40(47)12-3)65-32-55(33-66-50(57)37(6)7,34-67-53(60)51(58)62-8)35-68-54(61)52(59)63-9;1-9-11-12-14-37-16-18-39(19-17-37)40-20-22-41(23-21-40)45-26-24-42(29-38(45)10-2)43-25-27-46(44(30-43)15-13-28-62-47(54)35(3)4)63-31-53(32-64-48(55)36(5)6,33-65-51(58)49(56)60-7)34-66-52(59)50(57)61-8/h20-25,27-29,38,40H,3,5,9-19,26,30-35H2,1-2,4,6-8H3;22-27,29-31,38,41H,4,6,10-21,28,32-35H2,1-3,5,7-9H3;20-27,29-30,37,39H,3,5,9-19,28,31-34H2,1-2,4,6-8H3.
What are the key properties of 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate has a molecular weight of 2807.39 g/mol, XLogP of 29.70, 74 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[[5-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate;3-O-[2-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate;2-O-[2-[[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is sourced from PubChem (CID 160568706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).