[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C90H110O20 — CID 23374055

IUPAC[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C90H110O20/c1-65(2)83(91)103-59-29-19-15-25-55-99-75-43-35-69(36-44-75)87(95)107-79-51-53-81(109-89(97)71-39-47-77(48-40-71)101-57-27-17-21-31-61-105-85(93)67(5)6)73(63-79)33-23-13-11-9-10-12-14-24-34-74-64-80(108-88(96)70-37-45-76(46-38-70)100-56-26-16-20-30-60-104-84(92)66(3)4)52-54-82(74)110-90(98)72-41-49-78(50-42-72)102-58-28-18-22-32-62-106-86(94)68(7)8/h35-54,63-64H,1,3,5,7,9-34,55-62H2,2,4,6,8H3
InChIKeyLJKZHEWNQMOIGM-UHFFFAOYSA-N
MW1511.85 g/mol
LogP19.70
Rot. Bonds55

About [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 23374055) has the molecular formula C90H110O20 and a molecular weight of 1511.85 g/mol. Its IUPAC name is [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID23374055
Molecular FormulaC90H110O20
Molecular Weight1511.85 g/mol
Exact Mass1510.76
IUPAC Name[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c2)cc1
InChIInChI=1S/C90H110O20/c1-65(2)83(91)103-59-29-19-15-25-55-99-75-43-35-69(36-44-75)87(95)107-79-51-53-81(109-89(97)71-39-47-77(48-40-71)101-57-27-17-21-31-61-105-85(93)67(5)6)73(63-79)33-23-13-11-9-10-12-14-24-34-74-64-80(108-88(96)70-37-45-76(46-38-70)100-56-26-16-20-30-60-104-84(92)66(3)4)52-54-82(74)110-90(98)72-41-49-78(50-42-72)102-58-28-18-22-32-62-106-86(94)68(7)8/h35-54,63-64H,1,3,5,7,9-34,55-62H2,2,4,6,8H3
InChIKeyLJKZHEWNQMOIGM-UHFFFAOYSA-N
XLogP19.70
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.85
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate with MolForge

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Related Compounds

[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928

Frequently Asked Questions

What is the IUPAC name of [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 23374055) is [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCOC(=O)C(=C)C)cc4)ccc3OC(=O)c3ccc(OCCCCCCOC(=O)C(=C)C)cc3)c2)cc1.
What is the InChIKey of [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is LJKZHEWNQMOIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H110O20/c1-65(2)83(91)103-59-29-19-15-25-55-99-75-43-35-69(36-44-75)87(95)107-79-51-53-81(109-89(97)71-39-47-77(48-40-71)101-57-27-17-21-31-61-105-85(93)67(5)6)73(63-79)33-23-13-11-9-10-12-14-24-34-74-64-80(108-88(96)70-37-45-76(46-38-70)100-56-26-16-20-30-60-104-84(92)66(3)4)52-54-82(74)110-90(98)72-41-49-78(50-42-72)102-58-28-18-22-32-62-106-86(94)68(7)8/h35-54,63-64H,1,3,5,7,9-34,55-62H2,2,4,6,8H3.
What are the key properties of [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 1511.85 g/mol, XLogP of 19.70, 55 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 23374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).