3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate

C62H79FO13 — CID 155300298

IUPAC3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)CO)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)CO
InChIInChI=1S/C62H79FO13/c1-11-13-14-17-45-20-22-47(23-21-45)48-24-27-54(55(63)33-48)49-25-26-53(46(12-2)30-49)52-31-50(18-15-28-71-57(66)40(3)4)56(51(32-52)19-16-29-72-60(69)43(9)34-64)73-36-62(37-74-58(67)41(5)6,38-75-59(68)42(7)8)39-76-61(70)44(10)35-65/h24-27,30-33,45,47,64-65H,3,5,7,9-23,28-29,34-39H2,1-2,4,6,8H3
InChIKeyFCGGDKTXVQGZKC-UHFFFAOYSA-N
MW1051.30 g/mol
LogP11.35
Rot. Bonds32

About 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate

3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155300298) has the molecular formula C62H79FO13 and a molecular weight of 1051.30 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID155300298
Molecular FormulaC62H79FO13
Molecular Weight1051.30 g/mol
Exact Mass1050.55
IUPAC Name3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)CO)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)CO
InChIInChI=1S/C62H79FO13/c1-11-13-14-17-45-20-22-47(23-21-45)48-24-27-54(55(63)33-48)49-25-26-53(46(12-2)30-49)52-31-50(18-15-28-71-57(66)40(3)4)56(51(32-52)19-16-29-72-60(69)43(9)34-64)73-36-62(37-74-58(67)41(5)6,38-75-59(68)42(7)8)39-76-61(70)44(10)35-65/h24-27,30-33,45,47,64-65H,3,5,7,9-23,28-29,34-39H2,1-2,4,6,8H3
InChIKeyFCGGDKTXVQGZKC-UHFFFAOYSA-N
XLogP11.35
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.30
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[2-[[4-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155300303
3-[2-[2,2-bis[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155300299
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-[2,2-bis(cyanomethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-(3-cyanopropyl)-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300520
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
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-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
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-[[4-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]-6-(3-sulfanylpropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2,2-dimethylpropanoate
CID 155300407
3-[2-[2,2-bis(sulfanylmethyl)butoxy]-5-[3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300400
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate (CID 155300298) is 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3F)cc2CC)cc(CCCOC(=O)C(=C)CO)c1OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)CO.
What is the InChIKey of 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FCGGDKTXVQGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79FO13/c1-11-13-14-17-45-20-22-47(23-21-45)48-24-27-54(55(63)33-48)49-25-26-53(46(12-2)30-49)52-31-50(18-15-28-71-57(66)40(3)4)56(51(32-52)19-16-29-72-60(69)43(9)34-64)73-36-62(37-74-58(67)41(5)6,38-75-59(68)42(7)8)39-76-61(70)44(10)35-65/h24-27,30-33,45,47,64-65H,3,5,7,9-23,28-29,34-39H2,1-2,4,6,8H3.
What are the key properties of 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate?
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 1051.30 g/mol, XLogP of 11.35, 32 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155300298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).