[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

C88H106O20 — CID 23374046

IUPAC[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
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C88H106O20/c1-5-81(89)101-61-31-21-11-17-27-57-97-73-45-37-67(38-46-73)85(93)105-77-53-55-79(107-87(95)69-41-49-75(50-42-69)99-59-29-19-13-23-33-63-103-83(91)7-3)71(65-77)35-25-15-9-10-16-26-36-72-66-78(106-86(94)68-39-47-74(48-40-68)98-58-28-18-12-22-32-62-102-82(90)6-2)54-56-80(72)108-88(96)70-43-51-76(52-44-70)100-60-30-20-14-24-34-64-104-84(92)8-4/h5-8,37-56,65-66H,1-4,9-36,57-64H2
InChIKeyBGVIHJBTQFOTGH-UHFFFAOYSA-N
MW1483.80 g/mol
LogP18.92
Rot. Bonds57

About [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

[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 (PubChem CID 23374046) has the molecular formula C88H106O20 and a molecular weight of 1483.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23374046
Molecular FormulaC88H106O20
Molecular Weight1483.80 g/mol
Exact Mass1482.73
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C88H106O20/c1-5-81(89)101-61-31-21-11-17-27-57-97-73-45-37-67(38-46-73)85(93)105-77-53-55-79(107-87(95)69-41-49-75(50-42-69)99-59-29-19-13-23-33-63-103-83(91)7-3)71(65-77)35-25-15-9-10-16-26-36-72-66-78(106-86(94)68-39-47-74(48-40-68)98-58-28-18-12-22-32-62-102-82(90)6-2)54-56-80(72)108-88(96)70-43-51-76(52-44-70)100-60-30-20-14-24-34-64-104-84(92)8-4/h5-8,37-56,65-66H,1-4,9-36,57-64H2
InChIKeyBGVIHJBTQFOTGH-UHFFFAOYSA-N
XLogP18.92
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds57
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.80
LogP ≤ 518.92
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-[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 with MolForge

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Related Compounds

[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-[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-[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [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?
The InChIKey is BGVIHJBTQFOTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H106O20/c1-5-81(89)101-61-31-21-11-17-27-57-97-73-45-37-67(38-46-73)85(93)105-77-53-55-79(107-87(95)69-41-49-75(50-42-69)99-59-29-19-13-23-33-63-103-83(91)7-3)71(65-77)35-25-15-9-10-16-26-36-72-66-78(106-86(94)68-39-47-74(48-40-68)98-58-28-18-12-22-32-62-102-82(90)6-2)54-56-80(72)108-88(96)70-43-51-76(52-44-70)100-60-30-20-14-24-34-64-104-84(92)8-4/h5-8,37-56,65-66H,1-4,9-36,57-64H2.
What are the key properties of [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?
[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 has a molecular weight of 1483.80 g/mol, XLogP of 18.92, 57 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23374046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).