[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate

C54H66O6 — CID 132510534

IUPAC[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H66O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h21-39,42H,3-20,40-41H2,1-2H3
InChIKeyHAAKFTRORRCNAK-UHFFFAOYSA-N
MW811.12 g/mol
LogP15.28
Rot. Bonds28

About [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate

[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate (PubChem CID 132510534) has the molecular formula C54H66O6 and a molecular weight of 811.12 g/mol. Its IUPAC name is [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
PubChem CID132510534
Molecular FormulaC54H66O6
Molecular Weight811.12 g/mol
Exact Mass810.49
IUPAC Name[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
SMILESCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C54H66O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h21-39,42H,3-20,40-41H2,1-2H3
InChIKeyHAAKFTRORRCNAK-UHFFFAOYSA-N
XLogP15.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 515.28
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'}

Analyze [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate 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-[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
[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
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[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
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate?
The IUPAC name of [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate (CID 132510534) is [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate.
What is the SMILES notation for [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate?
The canonical SMILES for [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate is CCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate?
The InChIKey is HAAKFTRORRCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O6/c1-3-5-7-9-11-13-15-17-19-40-57-49-36-32-45(33-37-49)43-24-28-47(29-25-43)53(55)59-51-22-21-23-52(42-51)60-54(56)48-30-26-44(27-31-48)46-34-38-50(39-35-46)58-41-20-18-16-14-12-10-8-6-4-2/h21-39,42H,3-20,40-41H2,1-2H3.
What are the key properties of [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate?
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate has a molecular weight of 811.12 g/mol, XLogP of 15.28, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate is sourced from PubChem (CID 132510534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).