benzyl 4-[(4-methylphenyl)diazenyl]benzoate

C21H18N2O2 — CID 155439607

IUPACbenzyl 4-[(4-methylphenyl)diazenyl]benzoate
SMILESCc1ccc(/N=N/c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O2/c1-16-7-11-19(12-8-16)22-23-20-13-9-18(10-14-20)21(24)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b23-22+
InChIKeyKSOUXYOCTZECLP-GHVJWSGMSA-N
MW330.39 g/mol
LogP5.77
Rot. Bonds5

About benzyl 4-[(4-methylphenyl)diazenyl]benzoate

benzyl 4-[(4-methylphenyl)diazenyl]benzoate (PubChem CID 155439607) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is benzyl 4-[(4-methylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-methylphenyl)diazenyl]benzoate
PubChem CID155439607
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namebenzyl 4-[(4-methylphenyl)diazenyl]benzoate
SMILESCc1ccc(/N=N/c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O2/c1-16-7-11-19(12-8-16)22-23-20-13-9-18(10-14-20)21(24)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b23-22+
InChIKeyKSOUXYOCTZECLP-GHVJWSGMSA-N
XLogP5.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
benzyl 4-dimethylboranylbenzoate
CID 58436969
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
benzyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410542
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-methylphenyl)diazenyl]benzoate?
The IUPAC name of benzyl 4-[(4-methylphenyl)diazenyl]benzoate (CID 155439607) is benzyl 4-[(4-methylphenyl)diazenyl]benzoate.
What is the SMILES notation for benzyl 4-[(4-methylphenyl)diazenyl]benzoate?
The canonical SMILES for benzyl 4-[(4-methylphenyl)diazenyl]benzoate is Cc1ccc(/N=N/c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[(4-methylphenyl)diazenyl]benzoate?
The InChIKey is KSOUXYOCTZECLP-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-16-7-11-19(12-8-16)22-23-20-13-9-18(10-14-20)21(24)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3/b23-22+.
What are the key properties of benzyl 4-[(4-methylphenyl)diazenyl]benzoate?
benzyl 4-[(4-methylphenyl)diazenyl]benzoate has a molecular weight of 330.39 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-methylphenyl)diazenyl]benzoate is sourced from PubChem (CID 155439607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).