[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate

C67H76O17 — CID 23355783

IUPAC[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)c2)cc1
InChIInChI=1S/C67H76O17/c1-4-61(68)78-45-20-15-11-7-9-13-18-42-75-54-36-28-52(29-37-54)65(72)83-58-40-41-60(84-66(73)53-30-38-56(39-31-53)76-43-19-14-10-8-12-16-21-46-79-62(69)5-2)59(48-58)67(74)81-49-50-24-32-57(33-25-50)82-64(71)51-26-34-55(35-27-51)77-44-22-17-23-47-80-63(70)6-3/h4-6,24-41,48H,1-3,7-23,42-47,49H2
InChIKeyHIWUDWSWDMKXMS-UHFFFAOYSA-N
MW1153.33 g/mol
LogP13.66
Rot. Bonds41

About [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate

[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate (PubChem CID 23355783) has the molecular formula C67H76O17 and a molecular weight of 1153.33 g/mol. Its IUPAC name is [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate.

Molecular Properties

Compound Name[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
PubChem CID23355783
Molecular FormulaC67H76O17
Molecular Weight1153.33 g/mol
Exact Mass1152.51
IUPAC Name[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)c2)cc1
InChIInChI=1S/C67H76O17/c1-4-61(68)78-45-20-15-11-7-9-13-18-42-75-54-36-28-52(29-37-54)65(72)83-58-40-41-60(84-66(73)53-30-38-56(39-31-53)76-43-19-14-10-8-12-16-21-46-79-62(69)5-2)59(48-58)67(74)81-49-50-24-32-57(33-25-50)82-64(71)51-26-34-55(35-27-51)77-44-22-17-23-47-80-63(70)6-3/h4-6,24-41,48H,1-3,7-23,42-47,49H2
InChIKeyHIWUDWSWDMKXMS-UHFFFAOYSA-N
XLogP13.66
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.33
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
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
bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 175194492
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
CID 54467593
[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834
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
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate?
The IUPAC name of [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate (CID 23355783) is [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate.
What is the SMILES notation for [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate?
The canonical SMILES for [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(OC(=O)c4ccc(OCCCCCOC(=O)C=C)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate?
The InChIKey is HIWUDWSWDMKXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76O17/c1-4-61(68)78-45-20-15-11-7-9-13-18-42-75-54-36-28-52(29-37-54)65(72)83-58-40-41-60(84-66(73)53-30-38-56(39-31-53)76-43-19-14-10-8-12-16-21-46-79-62(69)5-2)59(48-58)67(74)81-49-50-24-32-57(33-25-50)82-64(71)51-26-34-55(35-27-51)77-44-22-17-23-47-80-63(70)6-3/h4-6,24-41,48H,1-3,7-23,42-47,49H2.
What are the key properties of [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate?
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate has a molecular weight of 1153.33 g/mol, XLogP of 13.66, 41 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 23355783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).