[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate

C58H71NO8 — CID 101034294

IUPAC[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C58H71NO8/c1-3-5-7-9-11-13-15-17-19-21-42-63-51-32-26-47(27-33-51)56(60)65-53-36-30-50(31-37-53)59-45-46-24-23-25-49(44-46)58(62)67-55-40-38-54(39-41-55)66-57(61)48-28-34-52(35-29-48)64-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b59-45+
InChIKeyUNCMRTGOXSTKMV-WQQKLLMQSA-N
MW910.21 g/mol
LogP15.69
Rot. Bonds32

About [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate

[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate (PubChem CID 101034294) has the molecular formula C58H71NO8 and a molecular weight of 910.21 g/mol. Its IUPAC name is [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
PubChem CID101034294
Molecular FormulaC58H71NO8
Molecular Weight910.21 g/mol
Exact Mass909.52
IUPAC Name[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C58H71NO8/c1-3-5-7-9-11-13-15-17-19-21-42-63-51-32-26-47(27-33-51)56(60)65-53-36-30-50(31-37-53)59-45-46-24-23-25-49(44-46)58(62)67-55-40-38-54(39-41-55)66-57(61)48-28-34-52(35-29-48)64-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b59-45+
InChIKeyUNCMRTGOXSTKMV-WQQKLLMQSA-N
XLogP15.69
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.21
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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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
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526

Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate?
The IUPAC name of [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate (CID 101034294) is [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate.
What is the SMILES notation for [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate?
The canonical SMILES for [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate?
The InChIKey is UNCMRTGOXSTKMV-WQQKLLMQSA-N. The full InChI is InChI=1S/C58H71NO8/c1-3-5-7-9-11-13-15-17-19-21-42-63-51-32-26-47(27-33-51)56(60)65-53-36-30-50(31-37-53)59-45-46-24-23-25-49(44-46)58(62)67-55-40-38-54(39-41-55)66-57(61)48-28-34-52(35-29-48)64-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b59-45+.
What are the key properties of [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate?
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate has a molecular weight of 910.21 g/mol, XLogP of 15.69, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate is sourced from PubChem (CID 101034294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).