[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate

C70H78O10 — CID 102014294

IUPAC[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCCC)cc7)cc6)c(OC)c5)c4)cc3OC)cc2)cc1
InChIInChI=1S/C70H78O10/c1-5-7-9-11-13-15-17-19-21-24-51-28-32-53(33-29-51)55-36-40-57(41-37-55)67(71)79-63-46-44-59(48-65(63)75-3)69(73)77-61-26-23-27-62(50-61)78-70(74)60-45-47-64(66(49-60)76-4)80-68(72)58-42-38-56(39-43-58)54-34-30-52(31-35-54)25-22-20-18-16-14-12-10-8-6-2/h23,26-50H,5-22,24-25H2,1-4H3
InChIKeyAISGFYBODXDQKZ-UHFFFAOYSA-N
MW1079.38 g/mol
LogP18.06
Rot. Bonds32

About [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate

[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate (PubChem CID 102014294) has the molecular formula C70H78O10 and a molecular weight of 1079.38 g/mol. Its IUPAC name is [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
PubChem CID102014294
Molecular FormulaC70H78O10
Molecular Weight1079.38 g/mol
Exact Mass1078.56
IUPAC Name[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCCC)cc7)cc6)c(OC)c5)c4)cc3OC)cc2)cc1
InChIInChI=1S/C70H78O10/c1-5-7-9-11-13-15-17-19-21-24-51-28-32-53(33-29-51)55-36-40-57(41-37-55)67(71)79-63-46-44-59(48-65(63)75-3)69(73)77-61-26-23-27-62(50-61)78-70(74)60-45-47-64(66(49-60)76-4)80-68(72)58-42-38-56(39-43-58)54-34-30-52(31-35-54)25-22-20-18-16-14-12-10-8-6-2/h23,26-50H,5-22,24-25H2,1-4H3
InChIKeyAISGFYBODXDQKZ-UHFFFAOYSA-N
XLogP18.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.38
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
phenyl 4-octadecylbenzoate
CID 23321542
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate?
The IUPAC name of [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate (CID 102014294) is [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate is CCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCCC)cc7)cc6)c(OC)c5)c4)cc3OC)cc2)cc1.
What is the InChIKey of [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate?
The InChIKey is AISGFYBODXDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78O10/c1-5-7-9-11-13-15-17-19-21-24-51-28-32-53(33-29-51)55-36-40-57(41-37-55)67(71)79-63-46-44-59(48-65(63)75-3)69(73)77-61-26-23-27-62(50-61)78-70(74)60-45-47-64(66(49-60)76-4)80-68(72)58-42-38-56(39-43-58)54-34-30-52(31-35-54)25-22-20-18-16-14-12-10-8-6-2/h23,26-50H,5-22,24-25H2,1-4H3.
What are the key properties of [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate?
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate has a molecular weight of 1079.38 g/mol, XLogP of 18.06, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 102014294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).