4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid

C23H20N2O6 — CID 91897133

IUPAC4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
SMILESCOc1cccc(C(=O)Oc2ccc(C/N=N/c3ccc(C(=O)O)cc3)cc2OC)c1
InChIInChI=1S/C23H20N2O6/c1-29-19-5-3-4-17(13-19)23(28)31-20-11-6-15(12-21(20)30-2)14-24-25-18-9-7-16(8-10-18)22(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-24+
InChIKeyRIZBYDOSAKGXBY-OCOZRVBESA-N
MW420.42 g/mol
LogP4.91
Rot. Bonds8

About 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid

4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid (PubChem CID 91897133) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
PubChem CID91897133
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
SMILESCOc1cccc(C(=O)Oc2ccc(C/N=N/c3ccc(C(=O)O)cc3)cc2OC)c1
InChIInChI=1S/C23H20N2O6/c1-29-19-5-3-4-17(13-19)23(28)31-20-11-6-15(12-21(20)30-2)14-24-25-18-9-7-16(8-10-18)22(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-24+
InChIKeyRIZBYDOSAKGXBY-OCOZRVBESA-N
XLogP4.91
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
4-(quinolin-6-ylmethyldiazenyl)benzoic acid
CID 91899522
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid?
The IUPAC name of 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid (CID 91897133) is 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid.
What is the SMILES notation for 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid?
The canonical SMILES for 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid is COc1cccc(C(=O)Oc2ccc(C/N=N/c3ccc(C(=O)O)cc3)cc2OC)c1.
What is the InChIKey of 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid?
The InChIKey is RIZBYDOSAKGXBY-OCOZRVBESA-N. The full InChI is InChI=1S/C23H20N2O6/c1-29-19-5-3-4-17(13-19)23(28)31-20-11-6-15(12-21(20)30-2)14-24-25-18-9-7-16(8-10-18)22(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-24+.
What are the key properties of 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid?
4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid has a molecular weight of 420.42 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid is sourced from PubChem (CID 91897133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).