[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

C22H18N4O7 — CID 4659595

IUPAC[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIInChI=1S/C22H18N4O7/c1-31-19-11-6-15(13-20(19)32-2)22(28)33-25-17-9-7-16(8-10-17)23-24-21(27)14-4-3-5-18(12-14)26(29)30/h3-13,25H,1-2H3/b24-23+
InChIKeyWQJZMDYPHVOJFK-WCWDXBQESA-N
MW450.41 g/mol
LogP4.72
Rot. Bonds8

About [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (PubChem CID 4659595) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
PubChem CID4659595
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIInChI=1S/C22H18N4O7/c1-31-19-11-6-15(13-20(19)32-2)22(28)33-25-17-9-7-16(8-10-17)23-24-21(27)14-4-3-5-18(12-14)26(29)30/h3-13,25H,1-2H3/b24-23+
InChIKeyWQJZMDYPHVOJFK-WCWDXBQESA-N
XLogP4.72
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
CID 4659594
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
ethane;methyl 3-nitrobenzoate
CID 166455377
[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
CID 3534946
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (CID 4659595) is [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC.
What is the InChIKey of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The InChIKey is WQJZMDYPHVOJFK-WCWDXBQESA-N. The full InChI is InChI=1S/C22H18N4O7/c1-31-19-11-6-15(13-20(19)32-2)22(28)33-25-17-9-7-16(8-10-17)23-24-21(27)14-4-3-5-18(12-14)26(29)30/h3-13,25H,1-2H3/b24-23+.
What are the key properties of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate has a molecular weight of 450.41 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 4659595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).