[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

C22H18N2O3 — CID 4244003

IUPAC[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H18N2O3/c1-16-6-5-9-19(14-16)22(26)27-20-12-10-17(11-13-20)15-23-24-21(25)18-7-3-2-4-8-18/h2-15H,1H3,(H,24,25)
InChIKeyIIJYBBZYFYLXLK-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.98
Rot. Bonds5

About [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate

[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 4244003) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID4244003
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C22H18N2O3/c1-16-6-5-9-19(14-16)22(26)27-20-12-10-17(11-13-20)15-23-24-21(25)18-7-3-2-4-8-18/h2-15H,1H3,(H,24,25)
InChIKeyIIJYBBZYFYLXLK-UHFFFAOYSA-N
XLogP3.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3526997
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 6241876
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934

Frequently Asked Questions

What is the IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate (CID 4244003) is [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is IIJYBBZYFYLXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-16-6-5-9-19(14-16)22(26)27-20-12-10-17(11-13-20)15-23-24-21(25)18-7-3-2-4-8-18/h2-15H,1H3,(H,24,25).
What are the key properties of [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate?
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 358.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4244003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).