[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

C90H110O20 — CID 23374048

IUPAC[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
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C90H110O20/c1-5-83(91)103-63-33-23-13-19-29-59-99-75-47-39-69(40-48-75)87(95)107-79-55-57-81(109-89(97)71-43-51-77(52-44-71)101-61-31-21-15-25-35-65-105-85(93)7-3)73(67-79)37-27-17-11-9-10-12-18-28-38-74-68-80(108-88(96)70-41-49-76(50-42-70)100-60-30-20-14-24-34-64-104-84(92)6-2)56-58-82(74)110-90(98)72-45-53-78(54-46-72)102-62-32-22-16-26-36-66-106-86(94)8-4/h5-8,39-58,67-68H,1-4,9-38,59-66H2
InChIKeySKGLMXGAQPBBMC-UHFFFAOYSA-N
MW1511.85 g/mol
LogP19.70
Rot. Bonds59

About [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

[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 (PubChem CID 23374048) has the molecular formula C90H110O20 and a molecular weight of 1511.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23374048
Molecular FormulaC90H110O20
Molecular Weight1511.85 g/mol
Exact Mass1510.76
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C90H110O20/c1-5-83(91)103-63-33-23-13-19-29-59-99-75-47-39-69(40-48-75)87(95)107-79-55-57-81(109-89(97)71-43-51-77(52-44-71)101-61-31-21-15-25-35-65-105-85(93)7-3)73(67-79)37-27-17-11-9-10-12-18-28-38-74-68-80(108-88(96)70-41-49-76(50-42-70)100-60-30-20-14-24-34-64-104-84(92)6-2)56-58-82(74)110-90(98)72-45-53-78(54-46-72)102-62-32-22-16-26-36-66-106-86(94)8-4/h5-8,39-58,67-68H,1-4,9-38,59-66H2
InChIKeySKGLMXGAQPBBMC-UHFFFAOYSA-N
XLogP19.70
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds59
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-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate with MolForge

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Related Compounds

[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
[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
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[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
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [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?
The InChIKey is SKGLMXGAQPBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H110O20/c1-5-83(91)103-63-33-23-13-19-29-59-99-75-47-39-69(40-48-75)87(95)107-79-55-57-81(109-89(97)71-43-51-77(52-44-71)101-61-31-21-15-25-35-65-105-85(93)7-3)73(67-79)37-27-17-11-9-10-12-18-28-38-74-68-80(108-88(96)70-41-49-76(50-42-70)100-60-30-20-14-24-34-64-104-84(92)6-2)56-58-82(74)110-90(98)72-45-53-78(54-46-72)102-62-32-22-16-26-36-66-106-86(94)8-4/h5-8,39-58,67-68H,1-4,9-38,59-66H2.
What are the key properties of [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?
[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 has a molecular weight of 1511.85 g/mol, XLogP of 19.70, 59 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-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate is sourced from PubChem (CID 23374048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).