[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate

C27H19N3O5 — CID 5106665

IUPAC[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccncc1
InChIInChI=1S/C27H19N3O5/c31-25(19-13-15-28-16-14-19)30-29-18-22-11-12-23(34-26(32)20-7-3-1-4-8-20)17-24(22)35-27(33)21-9-5-2-6-10-21/h1-18H,(H,30,31)
InChIKeyAHEWYZAATOAYRT-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.28
Rot. Bonds7

About [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate

[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate (PubChem CID 5106665) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
PubChem CID5106665
Molecular FormulaC27H19N3O5
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccncc1
InChIInChI=1S/C27H19N3O5/c31-25(19-13-15-28-16-14-19)30-29-18-22-11-12-23(34-26(32)20-7-3-1-4-8-20)17-24(22)35-27(33)21-9-5-2-6-10-21/h1-18H,(H,30,31)
InChIKeyAHEWYZAATOAYRT-UHFFFAOYSA-N
XLogP4.28
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6271069
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4530969
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
CID 135876991
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6182484
[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3864023
[3-benzoyloxy-4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] benzoate
CID 6115923
N-[(2-ethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 690991
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate (CID 5106665) is [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccncc1.
What is the InChIKey of [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is AHEWYZAATOAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5/c31-25(19-13-15-28-16-14-19)30-29-18-22-11-12-23(34-26(32)20-7-3-1-4-8-20)17-24(22)35-27(33)21-9-5-2-6-10-21/h1-18H,(H,30,31).
What are the key properties of [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate?
[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 465.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 5106665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).