[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate

C62H74O6 — CID 102441735

IUPAC[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C62H74O6/c1-3-5-7-9-11-13-15-17-19-21-46-65-57-40-34-51(35-41-57)49-26-30-54(31-27-49)61(63)67-59-44-38-53(39-45-59)56-24-23-25-60(48-56)68-62(64)55-32-28-50(29-33-55)52-36-42-58(43-37-52)66-47-22-20-18-16-14-12-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3
InChIKeyJAVDHPIYHYUNRF-UHFFFAOYSA-N
MW915.27 g/mol
LogP17.73
Rot. Bonds31

About [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate

[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate (PubChem CID 102441735) has the molecular formula C62H74O6 and a molecular weight of 915.27 g/mol. Its IUPAC name is [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
PubChem CID102441735
Molecular FormulaC62H74O6
Molecular Weight915.27 g/mol
Exact Mass914.55
IUPAC Name[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C62H74O6/c1-3-5-7-9-11-13-15-17-19-21-46-65-57-40-34-51(35-41-57)49-26-30-54(31-27-49)61(63)67-59-44-38-53(39-45-59)56-24-23-25-60(48-56)68-62(64)55-32-28-50(29-33-55)52-36-42-58(43-37-52)66-47-22-20-18-16-14-12-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3
InChIKeyJAVDHPIYHYUNRF-UHFFFAOYSA-N
XLogP17.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.27
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl] 4-[6-[3-[2-[2-[2-[2-[2-[2-[2-[3-[6-[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenoxy]hexoxy]propyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]propoxy]hexoxy]benzoate
CID 101417844
[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102352497

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate (CID 102441735) is [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate.
What is the SMILES notation for [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The canonical SMILES for [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(-c6ccc(OCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The InChIKey is JAVDHPIYHYUNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74O6/c1-3-5-7-9-11-13-15-17-19-21-46-65-57-40-34-51(35-41-57)49-26-30-54(31-27-49)61(63)67-59-44-38-53(39-45-59)56-24-23-25-60(48-56)68-62(64)55-32-28-50(29-33-55)52-36-42-58(43-37-52)66-47-22-20-18-16-14-12-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3.
What are the key properties of [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate has a molecular weight of 915.27 g/mol, XLogP of 17.73, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate is sourced from PubChem (CID 102441735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).