[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate

C20H13Cl2N3O3 — CID 5230644

IUPAC[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
SMILESO=C(ONc1ccc(/N=N/C(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H13Cl2N3O3/c21-14-5-3-4-13(12-14)20(27)28-25-16-10-8-15(9-11-16)23-24-19(26)17-6-1-2-7-18(17)22/h1-12,25H/b24-23+
InChIKeyYBZICFNSJBCGAT-WCWDXBQESA-N
MW414.25 g/mol
LogP6.10
Rot. Bonds5

About [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate

[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate (PubChem CID 5230644) has the molecular formula C20H13Cl2N3O3 and a molecular weight of 414.25 g/mol. Its IUPAC name is [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
PubChem CID5230644
Molecular FormulaC20H13Cl2N3O3
Molecular Weight414.25 g/mol
Exact Mass413.03
IUPAC Name[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
SMILESO=C(ONc1ccc(/N=N/C(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H13Cl2N3O3/c21-14-5-3-4-13(12-14)20(27)28-25-16-10-8-15(9-11-16)23-24-19(26)17-6-1-2-7-18(17)22/h1-12,25H/b24-23+
InChIKeyYBZICFNSJBCGAT-WCWDXBQESA-N
XLogP6.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.25
LogP ≤ 56.10
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-[(2-chlorobenzoyl)diazenyl]anilino] naphthalene-2-carboxylate
CID 5230810
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
[4-[(3-hydroxynaphthalene-2-carbonyl)diazenyl]anilino] 4-chlorobenzoate
CID 5117471
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
(3-methyl-4-nitroanilino) 3-chlorobenzoate
CID 87876838
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
(2,6-dichloroanilino) benzoate
CID 174870621
(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
1-(3-chlorophenyl)-3-phenyliminourea
CID 10801288
(2,6-dichloroanilino) benzoate;hydrochloride
CID 174870620
[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
CID 6178075

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate?
The IUPAC name of [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate (CID 5230644) is [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate.
What is the SMILES notation for [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate?
The canonical SMILES for [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate is O=C(ONc1ccc(/N=N/C(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate?
The InChIKey is YBZICFNSJBCGAT-WCWDXBQESA-N. The full InChI is InChI=1S/C20H13Cl2N3O3/c21-14-5-3-4-13(12-14)20(27)28-25-16-10-8-15(9-11-16)23-24-19(26)17-6-1-2-7-18(17)22/h1-12,25H/b24-23+.
What are the key properties of [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate?
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate has a molecular weight of 414.25 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate is sourced from PubChem (CID 5230644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).