[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate

C23H22N2O3 — CID 102345178

IUPAC[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-5-11-21(16(2)13-15)25-24-19-8-12-22(17(3)14-19)28-23(26)18-6-9-20(27-4)10-7-18/h5-14H,1-4H3/b25-24+
InChIKeyKCCSVYJWTREFQR-OCOZRVBESA-N
MW374.44 g/mol
LogP6.26
Rot. Bonds5

About [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate

[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate (PubChem CID 102345178) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
PubChem CID102345178
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2C)cc1
InChIInChI=1S/C23H22N2O3/c1-15-5-11-21(16(2)13-15)25-24-19-8-12-22(17(3)14-19)28-23(26)18-6-9-20(27-4)10-7-18/h5-14H,1-4H3/b25-24+
InChIKeyKCCSVYJWTREFQR-OCOZRVBESA-N
XLogP6.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
[2-chloro-4-[(2,4-dimethylphenyl)diazenyl]phenyl] 4-ethoxybenzoate
CID 102525981
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate (CID 102345178) is [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C)cc3C)cc2C)cc1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate?
The InChIKey is KCCSVYJWTREFQR-OCOZRVBESA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15-5-11-21(16(2)13-15)25-24-19-8-12-22(17(3)14-19)28-23(26)18-6-9-20(27-4)10-7-18/h5-14H,1-4H3/b25-24+.
What are the key properties of [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate?
[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate has a molecular weight of 374.44 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate is sourced from PubChem (CID 102345178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).