[4-(benzoyldiazenyl)anilino] 4-methylbenzoate

C21H17N3O3 — CID 5120906

IUPAC[4-(benzoyldiazenyl)anilino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H17N3O3/c1-15-7-9-17(10-8-15)21(26)27-24-19-13-11-18(12-14-19)22-23-20(25)16-5-3-2-4-6-16/h2-14,24H,1H3/b23-22+
InChIKeyLTFLSASTPWJXMU-GHVJWSGMSA-N
MW359.39 g/mol
LogP5.10
Rot. Bonds5

About [4-(benzoyldiazenyl)anilino] 4-methylbenzoate

[4-(benzoyldiazenyl)anilino] 4-methylbenzoate (PubChem CID 5120906) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [4-(benzoyldiazenyl)anilino] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(benzoyldiazenyl)anilino] 4-methylbenzoate
PubChem CID5120906
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name[4-(benzoyldiazenyl)anilino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H17N3O3/c1-15-7-9-17(10-8-15)21(26)27-24-19-13-11-18(12-14-19)22-23-20(25)16-5-3-2-4-6-16/h2-14,24H,1H3/b23-22+
InChIKeyLTFLSASTPWJXMU-GHVJWSGMSA-N
XLogP5.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate
CID 5117471
[4-[(4-methylphenyl)sulfonyldiazenyl]anilino] 4-chlorobenzoate
CID 5117277
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
[4-[(2-chlorobenzoyl)diazenyl]anilino] naphthalene-2-carboxylate
CID 5230810
[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 5230003
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
4-anilinooxycarbonylbenzoic acid
CID 154089254
[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
CID 3534946
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184

Frequently Asked Questions

What is the IUPAC name of [4-(benzoyldiazenyl)anilino] 4-methylbenzoate?
The IUPAC name of [4-(benzoyldiazenyl)anilino] 4-methylbenzoate (CID 5120906) is [4-(benzoyldiazenyl)anilino] 4-methylbenzoate.
What is the SMILES notation for [4-(benzoyldiazenyl)anilino] 4-methylbenzoate?
The canonical SMILES for [4-(benzoyldiazenyl)anilino] 4-methylbenzoate is Cc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(benzoyldiazenyl)anilino] 4-methylbenzoate?
The InChIKey is LTFLSASTPWJXMU-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-15-7-9-17(10-8-15)21(26)27-24-19-13-11-18(12-14-19)22-23-20(25)16-5-3-2-4-6-16/h2-14,24H,1H3/b23-22+.
What are the key properties of [4-(benzoyldiazenyl)anilino] 4-methylbenzoate?
[4-(benzoyldiazenyl)anilino] 4-methylbenzoate has a molecular weight of 359.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzoyldiazenyl)anilino] 4-methylbenzoate is sourced from PubChem (CID 5120906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).