[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

C103H136O20 — CID 23374057

IUPAC[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
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C103H136O20/c1-5-96(104)116-76-46-36-25-17-9-13-21-32-42-72-112-88-60-52-82(53-61-88)100(108)120-92-68-70-94(122-102(110)84-56-64-90(65-57-84)114-74-44-34-23-15-11-19-27-38-48-78-118-98(106)7-3)86(80-92)50-40-30-29-31-41-51-87-81-93(121-101(109)83-54-62-89(63-55-83)113-73-43-33-22-14-10-18-26-37-47-77-117-97(105)6-2)69-71-95(87)123-103(111)85-58-66-91(67-59-85)115-75-45-35-24-16-12-20-28-39-49-79-119-99(107)8-4/h5-8,52-71,80-81H,1-4,9-51,72-79H2
InChIKeyUZDPVOHGHBQJBX-UHFFFAOYSA-N
MW1694.20 g/mol
LogP24.77
Rot. Bonds72

About [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

[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 (PubChem CID 23374057) has the molecular formula C103H136O20 and a molecular weight of 1694.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23374057
Molecular FormulaC103H136O20
Molecular Weight1694.20 g/mol
Exact Mass1692.96
IUPAC Name[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
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C103H136O20/c1-5-96(104)116-76-46-36-25-17-9-13-21-32-42-72-112-88-60-52-82(53-61-88)100(108)120-92-68-70-94(122-102(110)84-56-64-90(65-57-84)114-74-44-34-23-15-11-19-27-38-48-78-118-98(106)7-3)86(80-92)50-40-30-29-31-41-51-87-81-93(121-101(109)83-54-62-89(63-55-83)113-73-43-33-22-14-10-18-26-37-47-77-117-97(105)6-2)69-71-95(87)123-103(111)85-58-66-91(67-59-85)115-75-45-35-24-16-12-20-28-39-49-79-119-99(107)8-4/h5-8,52-71,80-81H,1-4,9-51,72-79H2
InChIKeyUZDPVOHGHBQJBX-UHFFFAOYSA-N
XLogP24.77
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds72
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.20
LogP ≤ 524.77
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-[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 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-[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
[3,4-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-[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c(CCCCCCCc3cc(OC(=O)c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)ccc3OC(=O)c3ccc(OCCCCCCCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [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?
The InChIKey is UZDPVOHGHBQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H136O20/c1-5-96(104)116-76-46-36-25-17-9-13-21-32-42-72-112-88-60-52-82(53-61-88)100(108)120-92-68-70-94(122-102(110)84-56-64-90(65-57-84)114-74-44-34-23-15-11-19-27-38-48-78-118-98(106)7-3)86(80-92)50-40-30-29-31-41-51-87-81-93(121-101(109)83-54-62-89(63-55-83)113-73-43-33-22-14-10-18-26-37-47-77-117-97(105)6-2)69-71-95(87)123-103(111)85-58-66-91(67-59-85)115-75-45-35-24-16-12-20-28-39-49-79-119-99(107)8-4/h5-8,52-71,80-81H,1-4,9-51,72-79H2.
What are the key properties of [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?
[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 has a molecular weight of 1694.20 g/mol, XLogP of 24.77, 72 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23374057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).