[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate

C46H58N2O7 — CID 177476495

IUPAC[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCCCOc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3O)cc2)cc1
InChIInChI=1S/C46H58N2O7/c1-3-5-7-9-11-12-14-16-31-52-40-24-17-36(18-25-40)35-54-42-26-19-37(20-27-42)45(50)48-47-34-39-23-30-43(33-44(39)49)55-46(51)38-21-28-41(29-22-38)53-32-15-13-10-8-6-4-2/h17-30,33-34,49H,3-16,31-32,35H2,1-2H3,(H,48,50)/b47-34+
InChIKeyHXINQCIVXVYYIX-BKFSTLNTSA-N
MW750.98 g/mol
LogP11.21
Rot. Bonds26

About [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate

[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate (PubChem CID 177476495) has the molecular formula C46H58N2O7 and a molecular weight of 750.98 g/mol. Its IUPAC name is [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
PubChem CID177476495
Molecular FormulaC46H58N2O7
Molecular Weight750.98 g/mol
Exact Mass750.42
IUPAC Name[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCCCOc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3O)cc2)cc1
InChIInChI=1S/C46H58N2O7/c1-3-5-7-9-11-12-14-16-31-52-40-24-17-36(18-25-40)35-54-42-26-19-37(20-27-42)45(50)48-47-34-39-23-30-43(33-44(39)49)55-46(51)38-21-28-41(29-22-38)53-32-15-13-10-8-6-4-2/h17-30,33-34,49H,3-16,31-32,35H2,1-2H3,(H,48,50)/b47-34+
InChIKeyHXINQCIVXVYYIX-BKFSTLNTSA-N
XLogP11.21
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
CID 135876991
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-hexoxyphenyl)methylideneamino]benzamide
CID 6321755
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
4-[(4-chlorophenyl)methoxy]-N-[(E)-(2-pentoxyphenyl)methylideneamino]benzamide
CID 56693862
[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 136884093
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate (CID 177476495) is [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate is CCCCCCCCCCOc1ccc(COc2ccc(C(=O)N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCCC)cc4)cc3O)cc2)cc1.
What is the InChIKey of [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate?
The InChIKey is HXINQCIVXVYYIX-BKFSTLNTSA-N. The full InChI is InChI=1S/C46H58N2O7/c1-3-5-7-9-11-12-14-16-31-52-40-24-17-36(18-25-40)35-54-42-26-19-37(20-27-42)45(50)48-47-34-39-23-30-43(33-44(39)49)55-46(51)38-21-28-41(29-22-38)53-32-15-13-10-8-6-4-2/h17-30,33-34,49H,3-16,31-32,35H2,1-2H3,(H,48,50)/b47-34+.
What are the key properties of [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate?
[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate has a molecular weight of 750.98 g/mol, XLogP of 11.21, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate is sourced from PubChem (CID 177476495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).