[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate

C21H16BrN3O4 — CID 4659122

IUPAC[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C21H16BrN3O4/c1-28-17-6-4-5-14(13-17)21(27)29-25-16-11-9-15(10-12-16)23-24-20(26)18-7-2-3-8-19(18)22/h2-13,25H,1H3/b24-23+
InChIKeyZFLREQUGXLWUNC-WCWDXBQESA-N
MW454.28 g/mol
LogP5.57
Rot. Bonds6

About [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate

[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate (PubChem CID 4659122) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
PubChem CID4659122
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3Br)cc2)c1
InChIInChI=1S/C21H16BrN3O4/c1-28-17-6-4-5-14(13-17)21(27)29-25-16-11-9-15(10-12-16)23-24-20(26)18-7-2-3-8-19(18)22/h2-13,25H,1H3/b24-23+
InChIKeyZFLREQUGXLWUNC-WCWDXBQESA-N
XLogP5.57
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzoyldiazenyl)anilino] 3-methoxybenzoate
CID 5121044
[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 4659127
(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
(2-bromo-3-pyridinyl)-(3-methoxyphenyl)methanone
CID 139998060
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
CID 10108693
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809
methyl 3-anilinooxybenzoate
CID 54183467
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4314966

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate?
The IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate (CID 4659122) is [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate.
What is the SMILES notation for [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate?
The canonical SMILES for [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate is COc1cccc(C(=O)ONc2ccc(/N=N/C(=O)c3ccccc3Br)cc2)c1.
What is the InChIKey of [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate?
The InChIKey is ZFLREQUGXLWUNC-WCWDXBQESA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-28-17-6-4-5-14(13-17)21(27)29-25-16-11-9-15(10-12-16)23-24-20(26)18-7-2-3-8-19(18)22/h2-13,25H,1H3/b24-23+.
What are the key properties of [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate?
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate has a molecular weight of 454.28 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate is sourced from PubChem (CID 4659122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).