5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate

C57H78N2O8 — CID 136912163

IUPAC5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C57H78N2O8/c1-3-5-7-9-11-13-15-17-19-22-38-64-52-36-30-48(54(60)42-52)44-58-50-32-26-46(27-33-50)56(62)66-40-24-21-25-41-67-57(63)47-28-34-51(35-29-47)59-45-49-31-37-53(43-55(49)61)65-39-23-20-18-16-14-12-10-8-6-4-2/h26-37,42-45,60-61H,3-25,38-41H2,1-2H3/b58-44+,59-45+
InChIKeyUMYHTSRNKWYATQ-KYYMXPAGSA-N
MW919.26 g/mol
LogP15.38
Rot. Bonds36

About 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate

5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate (PubChem CID 136912163) has the molecular formula C57H78N2O8 and a molecular weight of 919.26 g/mol. Its IUPAC name is 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
PubChem CID136912163
Molecular FormulaC57H78N2O8
Molecular Weight919.26 g/mol
Exact Mass918.58
IUPAC Name5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C57H78N2O8/c1-3-5-7-9-11-13-15-17-19-22-38-64-52-36-30-48(54(60)42-52)44-58-50-32-26-46(27-33-50)56(62)66-40-24-21-25-41-67-57(63)47-28-34-51(35-29-47)59-45-49-31-37-53(43-55(49)61)65-39-23-20-18-16-14-12-10-8-6-4-2/h26-37,42-45,60-61H,3-25,38-41H2,1-2H3/b58-44+,59-45+
InChIKeyUMYHTSRNKWYATQ-KYYMXPAGSA-N
XLogP15.38
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.26
LogP ≤ 515.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate 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

3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136748050
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
CID 136865543
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate (CID 136912163) is 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The InChIKey is UMYHTSRNKWYATQ-KYYMXPAGSA-N. The full InChI is InChI=1S/C57H78N2O8/c1-3-5-7-9-11-13-15-17-19-22-38-64-52-36-30-48(54(60)42-52)44-58-50-32-26-46(27-33-50)56(62)66-40-24-21-25-41-67-57(63)47-28-34-51(35-29-47)59-45-49-31-37-53(43-55(49)61)65-39-23-20-18-16-14-12-10-8-6-4-2/h26-37,42-45,60-61H,3-25,38-41H2,1-2H3/b58-44+,59-45+.
What are the key properties of 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate has a molecular weight of 919.26 g/mol, XLogP of 15.38, 36 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 136912163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).