[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate

C29H22N2O6 — CID 56688450

IUPAC[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N2O6/c32-26(21-10-4-1-5-11-21)27(33)31-30-19-20-16-17-24(36-28(34)22-12-6-2-7-13-22)25(18-20)37-29(35)23-14-8-3-9-15-23/h1-19,26,32H,(H,31,33)/b30-19+
InChIKeyRJMPKBCJTHZQIS-NDZAJKAJSA-N
MW494.50 g/mol
LogP4.31
Rot. Bonds8

About [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate

[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 56688450) has the molecular formula C29H22N2O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID56688450
Molecular FormulaC29H22N2O6
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Name[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22N2O6/c32-26(21-10-4-1-5-11-21)27(33)31-30-19-20-16-17-24(36-28(34)22-12-6-2-7-13-22)25(18-20)37-29(35)23-14-8-3-9-15-23/h1-19,26,32H,(H,31,33)/b30-19+
InChIKeyRJMPKBCJTHZQIS-NDZAJKAJSA-N
XLogP4.31
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 3449538
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 3543580
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3110293
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3765420
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 4618895
[4-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 7108196
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 6087706
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5007447
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 5007975

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate (CID 56688450) is [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(/C=N/NC(=O)C(O)c2ccccc2)cc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is RJMPKBCJTHZQIS-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H22N2O6/c32-26(21-10-4-1-5-11-21)27(33)31-30-19-20-16-17-24(36-28(34)22-12-6-2-7-13-22)25(18-20)37-29(35)23-14-8-3-9-15-23/h1-19,26,32H,(H,31,33)/b30-19+.
What are the key properties of [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate?
[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 494.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 56688450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).