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

C165H207F3O40 — CID 158399924

IUPAC2-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
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COCCOC(=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)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C55H69FO14.2C55H69FO13/c1-9-11-12-14-38-16-18-40(19-17-38)41-20-22-42(23-21-41)43-24-25-45(47(56)30-43)46-29-44(15-13-26-66-49(57)36(3)4)48(31-39(46)10-2)68-33-55(34-69-53(61)51(59)63-7,35-70-54(62)52(60)64-8)32-65-27-28-67-50(58)37(5)6;1-9-13-14-16-38-18-20-40(21-19-38)43-23-26-46(47(56)31-43)45-25-22-41(29-39(45)10-2)42-24-27-48(44(30-42)17-15-28-65-49(57)36(5)6)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4;1-9-13-14-16-38-18-20-40(21-19-38)41-22-24-42(25-23-41)43-26-27-45(47(56)30-43)46-29-44(17-15-28-65-49(57)36(5)6)48(31-39(46)10-2)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4/h20-25,29-31,38,40H,3,5,9-19,26-28,32-35H2,1-2,4,6-8H3;2*22-27,29-31,38,40H,5,7,9-21,28,32-35H2,1-4,6,8H3
InChIKeyGXZBCVWMIBUGCR-UHFFFAOYSA-N
MW2887.42 g/mol
LogP30.21
Rot. Bonds76

About 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

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 (PubChem CID 158399924) has the molecular formula C165H207F3O40 and a molecular weight of 2887.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158399924
Molecular FormulaC165H207F3O40
Molecular Weight2887.42 g/mol
Exact Mass2885.41
IUPAC Name2-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
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COCCOC(=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)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC
InChIInChI=1S/C55H69FO14.2C55H69FO13/c1-9-11-12-14-38-16-18-40(19-17-38)41-20-22-42(23-21-41)43-24-25-45(47(56)30-43)46-29-44(15-13-26-66-49(57)36(3)4)48(31-39(46)10-2)68-33-55(34-69-53(61)51(59)63-7,35-70-54(62)52(60)64-8)32-65-27-28-67-50(58)37(5)6;1-9-13-14-16-38-18-20-40(21-19-38)43-23-26-46(47(56)31-43)45-25-22-41(29-39(45)10-2)42-24-27-48(44(30-42)17-15-28-65-49(57)36(5)6)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4;1-9-13-14-16-38-18-20-40(21-19-38)41-22-24-42(25-23-41)43-26-27-45(47(56)30-43)46-29-44(17-15-28-65-49(57)36(5)6)48(31-39(46)10-2)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4/h20-25,29-31,38,40H,3,5,9-19,26-28,32-35H2,1-2,4,6-8H3;2*22-27,29-31,38,40H,5,7,9-21,28,32-35H2,1-4,6,8H3
InChIKeyGXZBCVWMIBUGCR-UHFFFAOYSA-N
XLogP30.21
TPSA510.32 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds76
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002887.42
LogP ≤ 530.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156759
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-[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-[[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
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-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
CID 155156295
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
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-[2-[3-amino-2,2-bis(aminomethyl)propoxy]-5-[2-(3-aminopropyl)-5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300566
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)c(CC)cc1OCC(COCCOC(=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)C(=C)C)(COC(=O)C(=O)OCC)COC(=O)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is GXZBCVWMIBUGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69FO14.2C55H69FO13/c1-9-11-12-14-38-16-18-40(19-17-38)41-20-22-42(23-21-41)43-24-25-45(47(56)30-43)46-29-44(15-13-26-66-49(57)36(3)4)48(31-39(46)10-2)68-33-55(34-69-53(61)51(59)63-7,35-70-54(62)52(60)64-8)32-65-27-28-67-50(58)37(5)6;1-9-13-14-16-38-18-20-40(21-19-38)43-23-26-46(47(56)31-43)45-25-22-41(29-39(45)10-2)42-24-27-48(44(30-42)17-15-28-65-49(57)36(5)6)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4;1-9-13-14-16-38-18-20-40(21-19-38)41-22-24-42(25-23-41)43-26-27-45(47(56)30-43)46-29-44(17-15-28-65-49(57)36(5)6)48(31-39(46)10-2)66-32-55(33-67-50(58)37(7)8,34-68-53(61)51(59)63-11-3)35-69-54(62)52(60)64-12-4/h20-25,29-31,38,40H,3,5,9-19,26-28,32-35H2,1-2,4,6-8H3;2*22-27,29-31,38,40H,5,7,9-21,28,32-35H2,1-4,6,8H3.
What are the key properties of 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?
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 has a molecular weight of 2887.42 g/mol, XLogP of 30.21, 76 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158399924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).