3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C205H274F8O28 — CID 160536132

IUPAC3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(F)c2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC
InChIInChI=1S/C52H70F2O7.3C51H68F2O7/c1-7-9-11-14-38-17-19-39(20-18-38)40-21-23-41(24-22-40)44-32-46(53)48(47(54)33-44)45-30-42(15-12-27-60-50(57)36(3)4)49(43(31-45)16-13-28-61-51(58)37(5)6)59-29-26-52(34-55,35-56)25-10-8-2;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)44-24-25-45(47(53)46(44)52)43-31-41(14-11-28-59-49(56)35(3)4)48(58-30-27-51(33-54,34-55)26-8-2)42(32-43)15-12-29-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-44(46(52)31-39)40-21-23-45(47(53)32-40)43-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-43)15-12-27-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)43-31-45(52)47(46(53)32-43)44-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-44)15-12-27-60-50(57)36(5)6/h21-24,30-33,38-39,55-56H,3,5,7-20,25-29,34-35H2,1-2,4,6H3;20-25,31-32,37-38,54-55H,3,5,7-19,26-30,33-34H2,1-2,4,6H3;2*20-23,29-32,37-38,54-55H,3,5,7-19,24-28,33-34H2,1-2,4,6H3
InChIKeyQWEJWQCKLVYCDO-UHFFFAOYSA-N
MW3338.40 g/mol
LogP47.58
Rot. Bonds101

About 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 160536132) has the molecular formula C205H274F8O28 and a molecular weight of 3338.40 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID160536132
Molecular FormulaC205H274F8O28
Molecular Weight3338.40 g/mol
Exact Mass3335.99
IUPAC Name3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(F)c2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC
InChIInChI=1S/C52H70F2O7.3C51H68F2O7/c1-7-9-11-14-38-17-19-39(20-18-38)40-21-23-41(24-22-40)44-32-46(53)48(47(54)33-44)45-30-42(15-12-27-60-50(57)36(3)4)49(43(31-45)16-13-28-61-51(58)37(5)6)59-29-26-52(34-55,35-56)25-10-8-2;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)44-24-25-45(47(53)46(44)52)43-31-41(14-11-28-59-49(56)35(3)4)48(58-30-27-51(33-54,34-55)26-8-2)42(32-43)15-12-29-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-44(46(52)31-39)40-21-23-45(47(53)32-40)43-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-43)15-12-27-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)43-31-45(52)47(46(53)32-43)44-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-44)15-12-27-60-50(57)36(5)6/h21-24,30-33,38-39,55-56H,3,5,7-20,25-29,34-35H2,1-2,4,6H3;20-25,31-32,37-38,54-55H,3,5,7-19,26-30,33-34H2,1-2,4,6H3;2*20-23,29-32,37-38,54-55H,3,5,7-19,24-28,33-34H2,1-2,4,6H3
InChIKeyQWEJWQCKLVYCDO-UHFFFAOYSA-N
XLogP47.58
TPSA409.16 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds101
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003338.40
LogP ≤ 547.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377992
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylpropanoate
CID 162428540
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-hydroxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735453
3-[5-[2-fluoro-4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377984
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 159717948
3-[5-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377908
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(1-methoxy-2-methylprop-2-enoxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 170063127
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(3-hydroxypropoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377964
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate
CID 170070533
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(4-hydroxy-3-methylbutoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167020576
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate
CID 165040317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 160536132) is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(F)c2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.
What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is QWEJWQCKLVYCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70F2O7.3C51H68F2O7/c1-7-9-11-14-38-17-19-39(20-18-38)40-21-23-41(24-22-40)44-32-46(53)48(47(54)33-44)45-30-42(15-12-27-60-50(57)36(3)4)49(43(31-45)16-13-28-61-51(58)37(5)6)59-29-26-52(34-55,35-56)25-10-8-2;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)44-24-25-45(47(53)46(44)52)43-31-41(14-11-28-59-49(56)35(3)4)48(58-30-27-51(33-54,34-55)26-8-2)42(32-43)15-12-29-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-44(46(52)31-39)40-21-23-45(47(53)32-40)43-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-43)15-12-27-60-50(57)36(5)6;1-7-9-10-13-37-16-18-38(19-17-37)39-20-22-40(23-21-39)43-31-45(52)47(46(53)32-43)44-29-41(14-11-26-59-49(56)35(3)4)48(58-28-25-51(33-54,34-55)24-8-2)42(30-44)15-12-27-60-50(57)36(5)6/h21-24,30-33,38-39,55-56H,3,5,7-20,25-29,34-35H2,1-2,4,6H3;20-25,31-32,37-38,54-55H,3,5,7-19,26-30,33-34H2,1-2,4,6H3;2*20-23,29-32,37-38,54-55H,3,5,7-19,24-28,33-34H2,1-2,4,6H3.
What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 3338.40 g/mol, XLogP of 47.58, 101 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 160536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).