[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

C22H19N3O7 — CID 5088307

IUPAC[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cc(O)cc(O)c3)cc2)cc1OC
InChIInChI=1S/C22H19N3O7/c1-30-19-8-3-13(11-20(19)31-2)22(29)32-25-16-6-4-15(5-7-16)23-24-21(28)14-9-17(26)12-18(27)10-14/h3-12,25-27H,1-2H3/b24-23+
InChIKeyLHEAWTANDQOUME-WCWDXBQESA-N
MW437.41 g/mol
LogP4.22
Rot. Bonds7

About [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate

[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (PubChem CID 5088307) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
PubChem CID5088307
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cc(O)cc(O)c3)cc2)cc1OC
InChIInChI=1S/C22H19N3O7/c1-30-19-8-3-13(11-20(19)31-2)22(29)32-25-16-6-4-15(5-7-16)23-24-21(28)14-9-17(26)12-18(27)10-14/h3-12,25-27H,1-2H3/b24-23+
InChIKeyLHEAWTANDQOUME-WCWDXBQESA-N
XLogP4.22
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
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': '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-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
1-N',2-N'-bis(3,4-dimethoxyphenyl)ethanedihydrazide
CID 138619994
N-[5-(3,4-dimethoxyphenyl)-2-hydroxyfuran-3-yl]imino-4-methylbenzamide
CID 166606852
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate (CID 5088307) is [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ONc2ccc(/N=N/C(=O)c3cc(O)cc(O)c3)cc2)cc1OC.
What is the InChIKey of [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
The InChIKey is LHEAWTANDQOUME-WCWDXBQESA-N. The full InChI is InChI=1S/C22H19N3O7/c1-30-19-8-3-13(11-20(19)31-2)22(29)32-25-16-6-4-15(5-7-16)23-24-21(28)14-9-17(26)12-18(27)10-14/h3-12,25-27H,1-2H3/b24-23+.
What are the key properties of [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate?
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate has a molecular weight of 437.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 5088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).