[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate

C29H22N2O5 — CID 4530969

IUPAC[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H22N2O5/c1-20-12-14-21(15-13-20)27(32)31-30-19-24-16-17-25(35-28(33)22-8-4-2-5-9-22)18-26(24)36-29(34)23-10-6-3-7-11-23/h2-19H,1H3,(H,31,32)
InChIKeyPQEJAOLSISSBMM-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.20
Rot. Bonds7

About [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate

[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4530969) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4530969
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H22N2O5/c1-20-12-14-21(15-13-20)27(32)31-30-19-24-16-17-25(35-28(33)22-8-4-2-5-9-22)18-26(24)36-29(34)23-10-6-3-7-11-23/h2-19H,1H3,(H,31,32)
InChIKeyPQEJAOLSISSBMM-UHFFFAOYSA-N
XLogP5.20
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5106665
[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
[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6271069
[3-benzoyloxy-4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6008323
[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 45054705
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6182484
[3-benzoyloxy-4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] benzoate
CID 6115923
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 4530969) is [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate is Cc1ccc(C(=O)NN=Cc2ccc(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is PQEJAOLSISSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c1-20-12-14-21(15-13-20)27(32)31-30-19-24-16-17-25(35-28(33)22-8-4-2-5-9-22)18-26(24)36-29(34)23-10-6-3-7-11-23/h2-19H,1H3,(H,31,32).
What are the key properties of [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 478.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4530969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).