[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate

C52H68N2O8 — CID 102213434

IUPAC[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H68N2O8/c1-3-5-7-9-15-19-39-59-45-31-23-41(24-32-45)51(57)61-47-35-27-43(28-36-47)53-49(55)21-17-13-11-12-14-18-22-50(56)54-44-29-37-48(38-30-44)62-52(58)42-25-33-46(34-26-42)60-40-20-16-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3,(H,53,55)(H,54,56)
InChIKeyDMOARJVQPLQGKA-UHFFFAOYSA-N
MW849.12 g/mol
LogP13.30
Rot. Bonds31

About [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate

[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate (PubChem CID 102213434) has the molecular formula C52H68N2O8 and a molecular weight of 849.12 g/mol. Its IUPAC name is [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
PubChem CID102213434
Molecular FormulaC52H68N2O8
Molecular Weight849.12 g/mol
Exact Mass848.50
IUPAC Name[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H68N2O8/c1-3-5-7-9-15-19-39-59-45-31-23-41(24-32-45)51(57)61-47-35-27-43(28-36-47)53-49(55)21-17-13-11-12-14-18-22-50(56)54-44-29-37-48(38-30-44)62-52(58)42-25-33-46(34-26-42)60-40-20-16-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3,(H,53,55)(H,54,56)
InChIKeyDMOARJVQPLQGKA-UHFFFAOYSA-N
XLogP13.30
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 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-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
N-(4-decoxyphenyl)butanamide
CID 143303175
butyl 4-(decanoylamino)benzoate
CID 3404776
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate (CID 102213434) is [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate?
The InChIKey is DMOARJVQPLQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N2O8/c1-3-5-7-9-15-19-39-59-45-31-23-41(24-32-45)51(57)61-47-35-27-43(28-36-47)53-49(55)21-17-13-11-12-14-18-22-50(56)54-44-29-37-48(38-30-44)62-52(58)42-25-33-46(34-26-42)60-40-20-16-10-8-6-4-2/h23-38H,3-22,39-40H2,1-2H3,(H,53,55)(H,54,56).
What are the key properties of [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate?
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate has a molecular weight of 849.12 g/mol, XLogP of 13.30, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 102213434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).