[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate

C58H72N2O4 — CID 100918052

IUPAC[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C58H72N2O4/c1-3-5-7-9-11-13-15-17-19-21-24-47-32-40-53(41-33-47)59-45-49-28-36-51(37-29-49)57(61)63-55-26-23-27-56(44-55)64-58(62)52-38-30-50(31-39-52)46-60-54-42-34-48(35-43-54)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-46H,3-22,24-25H2,1-2H3/b59-45+,60-46+
InChIKeyXTQHIQTZHMSHMR-BKJURNNGSA-N
MW861.22 g/mol
LogP16.55
Rot. Bonds30

About [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate

[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate (PubChem CID 100918052) has the molecular formula C58H72N2O4 and a molecular weight of 861.22 g/mol. Its IUPAC name is [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
PubChem CID100918052
Molecular FormulaC58H72N2O4
Molecular Weight861.22 g/mol
Exact Mass860.55
IUPAC Name[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C58H72N2O4/c1-3-5-7-9-11-13-15-17-19-21-24-47-32-40-53(41-33-47)59-45-49-28-36-51(37-29-49)57(61)63-55-26-23-27-56(44-55)64-58(62)52-38-30-50(31-39-52)46-60-54-42-34-48(35-43-54)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-46H,3-22,24-25H2,1-2H3/b59-45+,60-46+
InChIKeyXTQHIQTZHMSHMR-BKJURNNGSA-N
XLogP16.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.22
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
benzene-1,3-diol;4-octylaniline;4-[(4-octylphenyl)iminomethyl]benzoic acid;[3-[4-[(4-octylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-ethenylbenzoate
CID 161223233
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
[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-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate (CID 100918052) is [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate is CCCCCCCCCCCCc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(CCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate?
The InChIKey is XTQHIQTZHMSHMR-BKJURNNGSA-N. The full InChI is InChI=1S/C58H72N2O4/c1-3-5-7-9-11-13-15-17-19-21-24-47-32-40-53(41-33-47)59-45-49-28-36-51(37-29-49)57(61)63-55-26-23-27-56(44-55)64-58(62)52-38-30-50(31-39-52)46-60-54-42-34-48(35-43-54)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-46H,3-22,24-25H2,1-2H3/b59-45+,60-46+.
What are the key properties of [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate?
[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate has a molecular weight of 861.22 g/mol, XLogP of 16.55, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate is sourced from PubChem (CID 100918052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).