3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate

C90H126F2O14 — CID 161291208

IUPAC3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCC1CO1.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCc1ccoc1
InChIInChI=1S/C46H63FO7.C44H63FO7/c1-6-7-8-9-10-11-13-16-26-51-41-23-24-42(43(47)33-41)40-31-38(21-18-28-53-45(48)35(2)3)44(39(32-40)22-19-29-54-46(49)36(4)5)52-27-17-14-12-15-20-37-25-30-50-34-37;1-6-7-8-9-10-11-13-16-25-48-38-23-24-40(41(45)31-38)37-29-35(20-18-27-50-43(46)33(2)3)42(49-26-17-14-12-15-22-39-32-52-39)36(30-37)21-19-28-51-44(47)34(4)5/h23-25,30-34H,2,4,6-22,26-29H2,1,3,5H3;23-24,29-31,39H,2,4,6-22,25-28,32H2,1,3,5H3
InChIKeyVGJFFGZEBPAVOJ-UHFFFAOYSA-N
MW1469.98 g/mol
LogP22.74
Rot. Bonds58

About 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate

3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 161291208) has the molecular formula C90H126F2O14 and a molecular weight of 1469.98 g/mol. Its IUPAC name is 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate
PubChem CID161291208
Molecular FormulaC90H126F2O14
Molecular Weight1469.98 g/mol
Exact Mass1468.91
IUPAC Name3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCC1CO1.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCc1ccoc1
InChIInChI=1S/C46H63FO7.C44H63FO7/c1-6-7-8-9-10-11-13-16-26-51-41-23-24-42(43(47)33-41)40-31-38(21-18-28-53-45(48)35(2)3)44(39(32-40)22-19-29-54-46(49)36(4)5)52-27-17-14-12-15-20-37-25-30-50-34-37;1-6-7-8-9-10-11-13-16-25-48-38-23-24-40(41(45)31-38)37-29-35(20-18-27-50-43(46)33(2)3)42(49-26-17-14-12-15-22-39-32-52-39)36(30-37)21-19-28-51-44(47)34(4)5/h23-25,30-34H,2,4,6-22,26-29H2,1,3,5H3;23-24,29-31,39H,2,4,6-22,25-28,32H2,1,3,5H3
InChIKeyVGJFFGZEBPAVOJ-UHFFFAOYSA-N
XLogP22.74
TPSA167.79 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.98
LogP ≤ 522.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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-[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-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
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
2-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]ethyl 2-methylprop-2-enoate;[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]methyl 2-methylprop-2-enoate;[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxy)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl] 2-methylprop-2-enoate;3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
CID 165093834
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-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 146589262
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735536
3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
CID 163607935
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 139377890
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate (CID 161291208) is 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCC1CO1.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCCCCCC)cc2F)cc(CCCOC(=O)C(=C)C)c1OCCCCCCc1ccoc1.
What is the InChIKey of 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is VGJFFGZEBPAVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63FO7.C44H63FO7/c1-6-7-8-9-10-11-13-16-26-51-41-23-24-42(43(47)33-41)40-31-38(21-18-28-53-45(48)35(2)3)44(39(32-40)22-19-29-54-46(49)36(4)5)52-27-17-14-12-15-20-37-25-30-50-34-37;1-6-7-8-9-10-11-13-16-25-48-38-23-24-40(41(45)31-38)37-29-35(20-18-27-50-43(46)33(2)3)42(49-26-17-14-12-15-22-39-32-52-39)36(30-37)21-19-28-51-44(47)34(4)5/h23-25,30-34H,2,4,6-22,26-29H2,1,3,5H3;23-24,29-31,39H,2,4,6-22,25-28,32H2,1,3,5H3.
What are the key properties of 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate?
3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 1469.98 g/mol, XLogP of 22.74, 58 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-decoxy-2-fluorophenyl)-2-[6-(furan-3-yl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-(4-decoxy-2-fluorophenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[6-(oxiran-2-yl)hexoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 161291208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).