[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate

C61H70N2O6 — CID 102596585

IUPAC[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cc4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H70N2O6/c1-3-5-7-9-11-13-15-17-43-66-56-39-31-54(32-40-56)62-46-50-19-27-52(28-20-50)60(64)68-58-35-23-48(24-36-58)45-49-25-37-59(38-26-49)69-61(65)53-29-21-51(22-30-53)47-63-55-33-41-57(42-34-55)67-44-18-16-14-12-10-8-6-4-2/h19-42,46-47H,3-18,43-45H2,1-2H3/b62-46+,63-47+
InChIKeyDGSUSWTZHAEJNW-LALSNGOJSA-N
MW927.24 g/mol
LogP16.26
Rot. Bonds30

About [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate

[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate (PubChem CID 102596585) has the molecular formula C61H70N2O6 and a molecular weight of 927.24 g/mol. Its IUPAC name is [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
PubChem CID102596585
Molecular FormulaC61H70N2O6
Molecular Weight927.24 g/mol
Exact Mass926.52
IUPAC Name[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cc4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H70N2O6/c1-3-5-7-9-11-13-15-17-43-66-56-39-31-54(32-40-56)62-46-50-19-27-52(28-20-50)60(64)68-58-35-23-48(24-36-58)45-49-25-37-59(38-26-49)69-61(65)53-29-21-51(22-30-53)47-63-55-33-41-57(42-34-55)67-44-18-16-14-12-10-8-6-4-2/h19-42,46-47H,3-18,43-45H2,1-2H3/b62-46+,63-47+
InChIKeyDGSUSWTZHAEJNW-LALSNGOJSA-N
XLogP16.26
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.24
LogP ≤ 516.26
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 [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate with MolForge

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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
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate (CID 102596585) is [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate is CCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cc4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate?
The InChIKey is DGSUSWTZHAEJNW-LALSNGOJSA-N. The full InChI is InChI=1S/C61H70N2O6/c1-3-5-7-9-11-13-15-17-43-66-56-39-31-54(32-40-56)62-46-50-19-27-52(28-20-50)60(64)68-58-35-23-48(24-36-58)45-49-25-37-59(38-26-49)69-61(65)53-29-21-51(22-30-53)47-63-55-33-41-57(42-34-55)67-44-18-16-14-12-10-8-6-4-2/h19-42,46-47H,3-18,43-45H2,1-2H3/b62-46+,63-47+.
What are the key properties of [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate?
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate has a molecular weight of 927.24 g/mol, XLogP of 16.26, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 102596585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).