3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate

C141H182FNO39 — CID 162264238

IUPAC3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CC(=O)OCC)(COC(=O)CC(=O)OCC)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C.C=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCC(COC(=O)CC(=O)OCC)(COC(=O)CN1C(=O)C=CC1=O)COC(=O)C(=C)C.C=C(C)C(=O)Oc1cc(OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC2CO2)ccc1-c1ccc(C2CCC(CCCCCC)CC2)cc1F
InChIInChI=1S/C50H63NO13.C48H64O13.C43H55FO13/c1-8-11-12-13-35-14-16-37(17-15-35)38-18-20-41(36(9-2)24-38)39-19-21-42(40(25-39)28-60-48(57)33(4)5)61-29-50(32-64-49(58)34(6)7,30-62-46(55)26-45(54)59-10-3)31-63-47(56)27-51-43(52)22-23-44(51)53;1-9-13-14-15-34-16-18-36(19-17-34)37-20-22-39(35(10-2)24-37)38-21-23-40(41(25-38)61-47(54)33(7)8)57-28-48(31-60-46(53)32(5)6,29-58-44(51)26-42(49)55-11-3)30-59-45(52)27-43(50)56-12-4;1-6-7-8-9-10-29-11-13-30(14-12-29)31-15-17-33(35(44)19-31)34-18-16-32(20-36(34)57-42(49)28(2)3)53-24-43(27-56-41-23-52-41,25-54-39(47)21-37(45)50-4)26-55-40(48)22-38(46)51-5/h18-25,35,37H,4,6,8-17,26-32H2,1-3,5,7H3;20-25,34,36H,5,7,9-19,26-31H2,1-4,6,8H3;15-20,29-30,41H,2,6-14,21-27H2,1,3-5H3
InChIKeyZZRDXDLTNWXNIT-UHFFFAOYSA-N
MW2533.97 g/mol
LogP23.74
Rot. Bonds73

About 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate

3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate (PubChem CID 162264238) has the molecular formula C141H182FNO39 and a molecular weight of 2533.97 g/mol. Its IUPAC name is 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate
PubChem CID162264238
Molecular FormulaC141H182FNO39
Molecular Weight2533.97 g/mol
Exact Mass2532.23
IUPAC Name3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CC(=O)OCC)(COC(=O)CC(=O)OCC)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C.C=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCC(COC(=O)CC(=O)OCC)(COC(=O)CN1C(=O)C=CC1=O)COC(=O)C(=C)C.C=C(C)C(=O)Oc1cc(OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC2CO2)ccc1-c1ccc(C2CCC(CCCCCC)CC2)cc1F
InChIInChI=1S/C50H63NO13.C48H64O13.C43H55FO13/c1-8-11-12-13-35-14-16-37(17-15-35)38-18-20-41(36(9-2)24-38)39-19-21-42(40(25-39)28-60-48(57)33(4)5)61-29-50(32-64-49(58)34(6)7,30-62-46(55)26-45(54)59-10-3)31-63-47(56)27-51-43(52)22-23-44(51)53;1-9-13-14-15-34-16-18-36(19-17-34)37-20-22-39(35(10-2)24-37)38-21-23-40(41(25-38)61-47(54)33(7)8)57-28-48(31-60-46(53)32(5)6,29-58-44(51)26-42(49)55-11-3)30-59-45(52)27-43(50)56-12-4;1-6-7-8-9-10-29-11-13-30(14-12-29)31-15-17-33(35(44)19-31)34-18-16-32(20-36(34)57-42(49)28(2)3)53-24-43(27-56-41-23-52-41,25-54-39(47)21-37(45)50-4)26-55-40(48)22-38(46)51-5/h18-25,35,37H,4,6,8-17,26-32H2,1-3,5,7H3;20-25,34,36H,5,7,9-19,26-31H2,1-4,6,8H3;15-20,29-30,41H,2,6-14,21-27H2,1,3-5H3
InChIKeyZZRDXDLTNWXNIT-UHFFFAOYSA-N
XLogP23.74
TPSA507.63 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds73
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.97
LogP ≤ 523.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate with MolForge

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Related Compounds

[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 4-methoxy-2-oxobutanoate
CID 155156639
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
[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 155156367
[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate;[2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 159044696
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
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
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155619816
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
1-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate
CID 155156569
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;1-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate;4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
CID 158848677
4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156563

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate (CID 162264238) is 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate is C=C(C)C(=O)OCC(COC(=O)CC(=O)OCC)(COC(=O)CC(=O)OCC)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)cc1OC(=O)C(=C)C.C=C(C)C(=O)OCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCC(COC(=O)CC(=O)OCC)(COC(=O)CN1C(=O)C=CC1=O)COC(=O)C(=C)C.C=C(C)C(=O)Oc1cc(OCC(COC(=O)CC(=O)OC)(COC(=O)CC(=O)OC)COC2CO2)ccc1-c1ccc(C2CCC(CCCCCC)CC2)cc1F.
What is the InChIKey of 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate?
The InChIKey is ZZRDXDLTNWXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63NO13.C48H64O13.C43H55FO13/c1-8-11-12-13-35-14-16-37(17-15-35)38-18-20-41(36(9-2)24-38)39-19-21-42(40(25-39)28-60-48(57)33(4)5)61-29-50(32-64-49(58)34(6)7,30-62-46(55)26-45(54)59-10-3)31-63-47(56)27-51-43(52)22-23-44(51)53;1-9-13-14-15-34-16-18-36(19-17-34)37-20-22-39(35(10-2)24-37)38-21-23-40(41(25-38)61-47(54)33(7)8)57-28-48(31-60-46(53)32(5)6,29-58-44(51)26-42(49)55-11-3)30-59-45(52)27-43(50)56-12-4;1-6-7-8-9-10-29-11-13-30(14-12-29)31-15-17-33(35(44)19-31)34-18-16-32(20-36(34)57-42(49)28(2)3)53-24-43(27-56-41-23-52-41,25-54-39(47)21-37(45)50-4)26-55-40(48)22-38(46)51-5/h18-25,35,37H,4,6,8-17,26-32H2,1-3,5,7H3;20-25,34,36H,5,7,9-19,26-31H2,1-4,6,8H3;15-20,29-30,41H,2,6-14,21-27H2,1,3-5H3.
What are the key properties of 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate?
3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate has a molecular weight of 2533.97 g/mol, XLogP of 23.74, 73 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2-[[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl propanedioate;3-O-[2-[[4-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(oxiran-2-yloxy)propyl] 1-O-methyl propanedioate is sourced from PubChem (CID 162264238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).