[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate

C26H26N2O5 — CID 4061810

IUPAC[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H26N2O5/c1-3-4-16-32-22-13-11-21(12-14-22)26(30)33-23-15-10-19(17-24(23)31-2)18-27-28-25(29)20-8-6-5-7-9-20/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,29)
InChIKeyPIHUCEVNRUIMQI-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.86
Rot. Bonds10

About [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate

[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate (PubChem CID 4061810) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
PubChem CID4061810
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2OC)cc1
InChIInChI=1S/C26H26N2O5/c1-3-4-16-32-22-13-11-21(12-14-22)26(30)33-23-15-10-19(17-24(23)31-2)18-27-28-25(29)20-8-6-5-7-9-20/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,29)
InChIKeyPIHUCEVNRUIMQI-UHFFFAOYSA-N
XLogP4.86
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[2-methoxy-4-[(Z)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6023227
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6310668
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3555400
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847

Frequently Asked Questions

What is the IUPAC name of [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate (CID 4061810) is [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2OC)cc1.
What is the InChIKey of [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate?
The InChIKey is PIHUCEVNRUIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-4-16-32-22-13-11-21(12-14-22)26(30)33-23-15-10-19(17-24(23)31-2)18-27-28-25(29)20-8-6-5-7-9-20/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,29).
What are the key properties of [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate?
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate has a molecular weight of 446.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-butoxybenzoate is sourced from PubChem (CID 4061810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).