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

C21H16N2O3 — CID 145376836

IUPAC(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C21H16N2O3/c1-15-2-12-20(13-3-15)26-21(25)17-6-10-19(11-7-17)23-22-18-8-4-16(14-24)5-9-18/h2-14H,1H3/b23-22+
InChIKeyBMSNKSJUBAQJEM-GHVJWSGMSA-N
MW344.37 g/mol
LogP5.44
Rot. Bonds5

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

(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate (PubChem CID 145376836) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
PubChem CID145376836
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C21H16N2O3/c1-15-2-12-20(13-3-15)26-21(25)17-6-10-19(11-7-17)23-22-18-8-4-16(14-24)5-9-18/h2-14H,1H3/b23-22+
InChIKeyBMSNKSJUBAQJEM-GHVJWSGMSA-N
XLogP5.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(methylideneamino)phenyl] 4-methylbenzoate
CID 59871820
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 102305243
(3-formylphenyl) 4-methylbenzoate
CID 807171

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate (CID 145376836) is (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate is Cc1ccc(OC(=O)c2ccc(/N=N/c3ccc(C=O)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate?
The InChIKey is BMSNKSJUBAQJEM-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-15-2-12-20(13-3-15)26-21(25)17-6-10-19(11-7-17)23-22-18-8-4-16(14-24)5-9-18/h2-14H,1H3/b23-22+.
What are the key properties of (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate?
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate has a molecular weight of 344.37 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate is sourced from PubChem (CID 145376836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).