[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate

C57H79NO7 — CID 101016526

IUPAC[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C57H79NO7/c1-4-7-10-13-16-19-22-25-42-61-51-35-29-48(30-36-51)56(59)64-54-41-28-47(46-58-50-33-39-53(40-34-50)63-44-27-24-21-18-15-12-9-6-3)45-55(54)65-57(60)49-31-37-52(38-32-49)62-43-26-23-20-17-14-11-8-5-2/h28-41,45-46H,4-27,42-44H2,1-3H3/b58-46+
InChIKeyVAFGUHPVYULBEX-WFYRFIFLSA-N
MW890.26 g/mol
LogP16.43
Rot. Bonds36

About [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate

[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate (PubChem CID 101016526) has the molecular formula C57H79NO7 and a molecular weight of 890.26 g/mol. Its IUPAC name is [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
PubChem CID101016526
Molecular FormulaC57H79NO7
Molecular Weight890.26 g/mol
Exact Mass889.59
IUPAC Name[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C57H79NO7/c1-4-7-10-13-16-19-22-25-42-61-51-35-29-48(30-36-51)56(59)64-54-41-28-47(46-58-50-33-39-53(40-34-50)63-44-27-24-21-18-15-12-9-6-3)45-55(54)65-57(60)49-31-37-52(38-32-49)62-43-26-23-20-17-14-11-8-5-2/h28-41,45-46H,4-27,42-44H2,1-3H3/b58-46+
InChIKeyVAFGUHPVYULBEX-WFYRFIFLSA-N
XLogP16.43
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.26
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate 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-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
CID 101084547
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391

Frequently Asked Questions

What is the IUPAC name of [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate (CID 101016526) is [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(/N=C/c2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate?
The InChIKey is VAFGUHPVYULBEX-WFYRFIFLSA-N. The full InChI is InChI=1S/C57H79NO7/c1-4-7-10-13-16-19-22-25-42-61-51-35-29-48(30-36-51)56(59)64-54-41-28-47(46-58-50-33-39-53(40-34-50)63-44-27-24-21-18-15-12-9-6-3)45-55(54)65-57(60)49-31-37-52(38-32-49)62-43-26-23-20-17-14-11-8-5-2/h28-41,45-46H,4-27,42-44H2,1-3H3/b58-46+.
What are the key properties of [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate?
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate has a molecular weight of 890.26 g/mol, XLogP of 16.43, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 101016526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).