[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

C174H222F6O46 — CID 158435911

IUPAC[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2cc(F)c(OCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C
InChIInChI=1S/C45H59FO11.C44H57FO12.C43H54F2O11.C42H52F2O12/c1-8-9-10-11-12-13-14-16-35-18-20-38(39(46)25-35)36-19-21-40(37(26-36)17-15-22-53-43(51)31(2)3)54-27-45(30-57-44(52)32(4)5,28-55-41(49)23-33(6)47)29-56-42(50)24-34(7)48;1-8-9-10-11-12-13-20-52-39-19-17-35(25-37(39)45)34-16-18-38(36(24-34)15-14-21-53-42(50)30(2)3)54-26-44(29-57-43(51)31(4)5,27-55-40(48)22-32(6)46)28-56-41(49)23-33(7)47;1-8-9-10-11-12-14-32-21-35(44)40(36(45)22-32)34-16-17-37(33(23-34)15-13-18-52-41(50)28(2)3)53-24-43(27-56-42(51)29(4)5,25-54-38(48)19-30(6)46)26-55-39(49)20-31(7)47;1-8-9-10-11-16-51-39-34(43)21-33(22-35(39)44)31-14-15-36(32(20-31)13-12-17-52-40(49)27(2)3)53-23-42(26-56-41(50)28(4)5,24-54-37(47)18-29(6)45)25-55-38(48)19-30(7)46/h18-21,25-26H,2,4,8-17,22-24,27-30H2,1,3,5-7H3;16-19,24-25H,2,4,8-15,20-23,26-29H2,1,3,5-7H3;16-17,21-23H,2,4,8-15,18-20,24-27H2,1,3,5-7H3;14-15,20-22H,2,4,8-13,16-19,23-26H2,1,3,5-7H3
InChIKeyHCFIAWNPDIQIOV-UHFFFAOYSA-N
MW3163.63 g/mol
LogP31.08
Rot. Bonds108

About [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (PubChem CID 158435911) has the molecular formula C174H222F6O46 and a molecular weight of 3163.63 g/mol. Its IUPAC name is [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
PubChem CID158435911
Molecular FormulaC174H222F6O46
Molecular Weight3163.63 g/mol
Exact Mass3161.49
IUPAC Name[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2cc(F)c(OCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C
InChIInChI=1S/C45H59FO11.C44H57FO12.C43H54F2O11.C42H52F2O12/c1-8-9-10-11-12-13-14-16-35-18-20-38(39(46)25-35)36-19-21-40(37(26-36)17-15-22-53-43(51)31(2)3)54-27-45(30-57-44(52)32(4)5,28-55-41(49)23-33(6)47)29-56-42(50)24-34(7)48;1-8-9-10-11-12-13-20-52-39-19-17-35(25-37(39)45)34-16-18-38(36(24-34)15-14-21-53-42(50)30(2)3)54-26-44(29-57-43(51)31(4)5,27-55-40(48)22-32(6)46)28-56-41(49)23-33(7)47;1-8-9-10-11-12-14-32-21-35(44)40(36(45)22-32)34-16-17-37(33(23-34)15-13-18-52-41(50)28(2)3)53-24-43(27-56-42(51)29(4)5,25-54-38(48)19-30(6)46)26-55-39(49)20-31(7)47;1-8-9-10-11-16-51-39-34(43)21-33(22-35(39)44)31-14-15-36(32(20-31)13-12-17-52-40(49)27(2)3)53-23-42(26-56-41(50)28(4)5,24-54-37(47)18-29(6)45)25-55-38(48)19-30(7)46/h18-21,25-26H,2,4,8-17,22-24,27-30H2,1,3,5-7H3;16-19,24-25H,2,4,8-15,20-23,26-29H2,1,3,5-7H3;16-17,21-23H,2,4,8-15,18-20,24-27H2,1,3,5-7H3;14-15,20-22H,2,4,8-13,16-19,23-26H2,1,3,5-7H3
InChIKeyHCFIAWNPDIQIOV-UHFFFAOYSA-N
XLogP31.08
TPSA612.74 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds108
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003163.63
LogP ≤ 531.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

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'}

Analyze [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate with MolForge

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Related Compounds

3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)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 155156548
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-[2-(trifluoromethyl)prop-2-enoyloxy]propyl] 1-O-methyl propanedioate
CID 155156272
3-[4-ethyl-5-(2-fluoro-4-octylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[5-(2-ethyl-4-heptylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]-5-(6-pentylnaphthalen-2-yl)phenyl]propyl 2-methylprop-2-enoate
CID 160516152
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
2-O-[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-ethoxy-2-hydroxyacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156409
5-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-5-[3-fluoro-4-[2-(4-octoxyphenoxy)ethoxy]phenyl]phenyl]pentyl 2-methylprop-2-enoate
CID 149118057
2-O-[2-[(2-ethoxy-2-oxoacetyl)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-ethyl oxalate
CID 155156426
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-[[4-(2-hexyl-2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156387
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156582
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
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-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The IUPAC name of [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (CID 158435911) is [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.
What is the SMILES notation for [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The canonical SMILES for [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is C=C(C)C(=O)OCCCc1cc(-c2c(F)cc(CCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2cc(F)c(OCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCCCC)cc2F)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCC)c(F)c2)ccc1OCC(COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)C(=C)C.
What is the InChIKey of [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The InChIKey is HCFIAWNPDIQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59FO11.C44H57FO12.C43H54F2O11.C42H52F2O12/c1-8-9-10-11-12-13-14-16-35-18-20-38(39(46)25-35)36-19-21-40(37(26-36)17-15-22-53-43(51)31(2)3)54-27-45(30-57-44(52)32(4)5,28-55-41(49)23-33(6)47)29-56-42(50)24-34(7)48;1-8-9-10-11-12-13-20-52-39-19-17-35(25-37(39)45)34-16-18-38(36(24-34)15-14-21-53-42(50)30(2)3)54-26-44(29-57-43(51)31(4)5,27-55-40(48)22-32(6)46)28-56-41(49)23-33(7)47;1-8-9-10-11-12-14-32-21-35(44)40(36(45)22-32)34-16-17-37(33(23-34)15-13-18-52-41(50)28(2)3)53-24-43(27-56-42(51)29(4)5,25-54-38(48)19-30(6)46)26-55-39(49)20-31(7)47;1-8-9-10-11-16-51-39-34(43)21-33(22-35(39)44)31-14-15-36(32(20-31)13-12-17-52-40(49)27(2)3)53-23-42(26-56-41(50)28(4)5,24-54-37(47)18-29(6)45)25-55-38(48)19-30(7)46/h18-21,25-26H,2,4,8-17,22-24,27-30H2,1,3,5-7H3;16-19,24-25H,2,4,8-15,20-23,26-29H2,1,3,5-7H3;16-17,21-23H,2,4,8-15,18-20,24-27H2,1,3,5-7H3;14-15,20-22H,2,4,8-13,16-19,23-26H2,1,3,5-7H3.
What are the key properties of [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate has a molecular weight of 3163.63 g/mol, XLogP of 31.08, 108 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 158435911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).