methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate

C22H20N2O4 — CID 177445154

IUPACmethyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(-c3c(OC)cccc3OC)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-26-19-5-4-6-20(27-2)21(19)15-7-11-17(12-8-15)23-24-18-13-9-16(10-14-18)22(25)28-3/h4-14H,1-3H3/b24-23+
InChIKeyBFRWDPMINFGWOU-WCWDXBQESA-N
MW376.41 g/mol
LogP5.57
Rot. Bonds6

About methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate

methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate (PubChem CID 177445154) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
PubChem CID177445154
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(-c3c(OC)cccc3OC)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-26-19-5-4-6-20(27-2)21(19)15-7-11-17(12-8-15)23-24-18-13-9-16(10-14-18)22(25)28-3/h4-14H,1-3H3/b24-23+
InChIKeyBFRWDPMINFGWOU-WCWDXBQESA-N
XLogP5.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate (CID 177445154) is methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2ccc(-c3c(OC)cccc3OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate?
The InChIKey is BFRWDPMINFGWOU-WCWDXBQESA-N. The full InChI is InChI=1S/C22H20N2O4/c1-26-19-5-4-6-20(27-2)21(19)15-7-11-17(12-8-15)23-24-18-13-9-16(10-14-18)22(25)28-3/h4-14H,1-3H3/b24-23+.
What are the key properties of methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate?
methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate has a molecular weight of 376.41 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 177445154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).