[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate

C76H86O10 — CID 101018199

IUPAC[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C76H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-56-81-67-46-36-62(37-47-67)73(77)85-71-52-40-64(41-53-71)75(79)83-69-44-32-59(33-45-69)30-31-60-28-27-29-66(58-60)61-34-50-70(51-35-61)84-76(80)65-42-54-72(55-43-65)86-74(78)63-38-48-68(49-39-63)82-57-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-55,58H,3-26,56-57H2,1-2H3
InChIKeyHXBKLSKBPITVSC-UHFFFAOYSA-N
MW1159.51 g/mol
LogP19.79
Rot. Bonds37

About [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate

[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate (PubChem CID 101018199) has the molecular formula C76H86O10 and a molecular weight of 1159.51 g/mol. Its IUPAC name is [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
PubChem CID101018199
Molecular FormulaC76H86O10
Molecular Weight1159.51 g/mol
Exact Mass1158.62
IUPAC Name[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C76H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-56-81-67-46-36-62(37-47-67)73(77)85-71-52-40-64(41-53-71)75(79)83-69-44-32-59(33-45-69)30-31-60-28-27-29-66(58-60)61-34-50-70(51-35-61)84-76(80)65-42-54-72(55-43-65)86-74(78)63-38-48-68(49-39-63)82-57-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-55,58H,3-26,56-57H2,1-2H3
InChIKeyHXBKLSKBPITVSC-UHFFFAOYSA-N
XLogP19.79
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.51
LogP ≤ 519.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate (CID 101018199) is [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
The InChIKey is HXBKLSKBPITVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-56-81-67-46-36-62(37-47-67)73(77)85-71-52-40-64(41-53-71)75(79)83-69-44-32-59(33-45-69)30-31-60-28-27-29-66(58-60)61-34-50-70(51-35-61)84-76(80)65-42-54-72(55-43-65)86-74(78)63-38-48-68(49-39-63)82-57-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-55,58H,3-26,56-57H2,1-2H3.
What are the key properties of [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate?
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate has a molecular weight of 1159.51 g/mol, XLogP of 19.79, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 101018199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).