[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate

C49H54N2O8 — CID 136832881

IUPAC[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCC)cc5O)cc4)c3C)cc2)c(O)c1
InChIInChI=1S/C49H54N2O8/c1-4-6-8-10-12-29-56-42-27-21-38(44(52)31-42)33-50-40-23-17-36(18-24-40)48(54)58-46-15-14-16-47(35(46)3)59-49(55)37-19-25-41(26-20-37)51-34-39-22-28-43(32-45(39)53)57-30-13-11-9-7-5-2/h14-28,31-34,52-53H,4-13,29-30H2,1-3H3/b50-33+,51-34+
InChIKeyBZIHVPGNEZWDQG-RVQUVCRGSA-N
MW798.98 g/mol
LogP12.04
Rot. Bonds22

About [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate

[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate (PubChem CID 136832881) has the molecular formula C49H54N2O8 and a molecular weight of 798.98 g/mol. Its IUPAC name is [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
PubChem CID136832881
Molecular FormulaC49H54N2O8
Molecular Weight798.98 g/mol
Exact Mass798.39
IUPAC Name[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCC)cc5O)cc4)c3C)cc2)c(O)c1
InChIInChI=1S/C49H54N2O8/c1-4-6-8-10-12-29-56-42-27-21-38(44(52)31-42)33-50-40-23-17-36(18-24-40)48(54)58-46-15-14-16-47(35(46)3)59-49(55)37-19-25-41(26-20-37)51-34-39-22-28-43(32-45(39)53)57-30-13-11-9-7-5-2/h14-28,31-34,52-53H,4-13,29-30H2,1-3H3/b50-33+,51-34+
InChIKeyBZIHVPGNEZWDQG-RVQUVCRGSA-N
XLogP12.04
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 512.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
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
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate (CID 136832881) is [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate is CCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCC)cc5O)cc4)c3C)cc2)c(O)c1.
What is the InChIKey of [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The InChIKey is BZIHVPGNEZWDQG-RVQUVCRGSA-N. The full InChI is InChI=1S/C49H54N2O8/c1-4-6-8-10-12-29-56-42-27-21-38(44(52)31-42)33-50-40-23-17-36(18-24-40)48(54)58-46-15-14-16-47(35(46)3)59-49(55)37-19-25-41(26-20-37)51-34-39-22-28-43(32-45(39)53)57-30-13-11-9-7-5-2/h14-28,31-34,52-53H,4-13,29-30H2,1-3H3/b50-33+,51-34+.
What are the key properties of [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate?
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate has a molecular weight of 798.98 g/mol, XLogP of 12.04, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 136832881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).