[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate

C64H74O10 — CID 102071980

IUPAC[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C64H74O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-47-70-56-38-30-50(31-39-56)61(65)72-58-42-32-52(33-43-58)63(67)71-57-40-26-49(27-41-57)54-24-23-25-60(48-54)74-64(68)53-34-44-59(45-35-53)73-62(66)51-28-36-55(37-29-51)69-46-21-19-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3
InChIKeyIVUYJAUJDLLURD-UHFFFAOYSA-N
MW1003.29 g/mol
LogP16.83
Rot. Bonds33

About [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate

[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate (PubChem CID 102071980) has the molecular formula C64H74O10 and a molecular weight of 1003.29 g/mol. Its IUPAC name is [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
PubChem CID102071980
Molecular FormulaC64H74O10
Molecular Weight1003.29 g/mol
Exact Mass1002.53
IUPAC Name[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C64H74O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-47-70-56-38-30-50(31-39-56)61(65)72-58-42-32-52(33-43-58)63(67)71-57-40-26-49(27-41-57)54-24-23-25-60(48-54)74-64(68)53-34-44-59(45-35-53)73-62(66)51-28-36-55(37-29-51)69-46-21-19-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3
InChIKeyIVUYJAUJDLLURD-UHFFFAOYSA-N
XLogP16.83
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.29
LogP ≤ 516.83
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'}

Analyze [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[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-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate (CID 102071980) is [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The InChIKey is IVUYJAUJDLLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-47-70-56-38-30-50(31-39-56)61(65)72-58-42-32-52(33-43-58)63(67)71-57-40-26-49(27-41-57)54-24-23-25-60(48-54)74-64(68)53-34-44-59(45-35-53)73-62(66)51-28-36-55(37-29-51)69-46-21-19-10-8-6-4-2/h23-45,48H,3-22,46-47H2,1-2H3.
What are the key properties of [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate has a molecular weight of 1003.29 g/mol, XLogP of 16.83, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 102071980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).