8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate

C52H60O15 — CID 54467593

IUPAC8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCCCOC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C52H60O15/c1-3-47(53)62-33-15-11-9-13-31-59-41-25-21-39(22-26-41)49(55)66-43-29-30-45(67-50(56)40-23-27-42(28-24-40)60-32-14-10-12-16-34-63-48(54)4-2)44(38-43)51(57)64-35-17-7-5-6-8-18-36-65-52(58)46-20-19-37-61-46/h3-4,19-30,37-38H,1-2,5-18,31-36H2
InChIKeyXGAKIWCZYFUENA-UHFFFAOYSA-N
MW925.04 g/mol
LogP10.41
Rot. Bonds33

About 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate

8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate (PubChem CID 54467593) has the molecular formula C52H60O15 and a molecular weight of 925.04 g/mol. Its IUPAC name is 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate.

Molecular Properties

Compound Name8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
PubChem CID54467593
Molecular FormulaC52H60O15
Molecular Weight925.04 g/mol
Exact Mass924.39
IUPAC Name8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCCCOC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C52H60O15/c1-3-47(53)62-33-15-11-9-13-31-59-41-25-21-39(22-26-41)49(55)66-43-29-30-45(67-50(56)40-23-27-42(28-24-40)60-32-14-10-12-16-34-63-48(54)4-2)44(38-43)51(57)64-35-17-7-5-6-8-18-36-65-52(58)46-20-19-37-61-46/h3-4,19-30,37-38H,1-2,5-18,31-36H2
InChIKeyXGAKIWCZYFUENA-UHFFFAOYSA-N
XLogP10.41
TPSA189.40 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate with MolForge

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Related Compounds

6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 22706749
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 20730921

Frequently Asked Questions

What is the IUPAC name of 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate?
The IUPAC name of 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate (CID 54467593) is 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate.
What is the SMILES notation for 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate?
The canonical SMILES for 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCCCCOC(=O)c3ccco3)c2)cc1.
What is the InChIKey of 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate?
The InChIKey is XGAKIWCZYFUENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60O15/c1-3-47(53)62-33-15-11-9-13-31-59-41-25-21-39(22-26-41)49(55)66-43-29-30-45(67-50(56)40-23-27-42(28-24-40)60-32-14-10-12-16-34-63-48(54)4-2)44(38-43)51(57)64-35-17-7-5-6-8-18-36-65-52(58)46-20-19-37-61-46/h3-4,19-30,37-38H,1-2,5-18,31-36H2.
What are the key properties of 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate?
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate has a molecular weight of 925.04 g/mol, XLogP of 10.41, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate is sourced from PubChem (CID 54467593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).