[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate

C25H20N2O3 — CID 101055785

IUPAC[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-15-23(30-25(28)19-8-11-22(29-2)12-9-19)13-14-24(17)27-26-21-10-7-18-5-3-4-6-20(18)16-21/h3-16H,1-2H3/b27-26+
InChIKeyCBYMKJVHVXBJNB-CYYJNZCTSA-N
MW396.45 g/mol
LogP6.79
Rot. Bonds5

About [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate

[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate (PubChem CID 101055785) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
PubChem CID101055785
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-15-23(30-25(28)19-8-11-22(29-2)12-9-19)13-14-24(17)27-26-21-10-7-18-5-3-4-6-20(18)16-21/h3-16H,1-2H3/b27-26+
InChIKeyCBYMKJVHVXBJNB-CYYJNZCTSA-N
XLogP6.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 56.79
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

[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
naphthalen-2-yl 4-methoxybenzoate
CID 532400
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
CID 88760354
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
CID 102345178
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate?
The IUPAC name of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate (CID 101055785) is [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate?
The InChIKey is CBYMKJVHVXBJNB-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-15-23(30-25(28)19-8-11-22(29-2)12-9-19)13-14-24(17)27-26-21-10-7-18-5-3-4-6-20(18)16-21/h3-16H,1-2H3/b27-26+.
What are the key properties of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate?
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate has a molecular weight of 396.45 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 101055785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).