4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid

C41H28N2O10 — CID 158262910

IUPAC4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.O=COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H18O6.C14H10N2O4/c28-16-33-25-11-9-19(10-12-25)24-14-22(17-1-5-20(6-2-17)26(29)30)13-23(15-24)18-3-7-21(8-4-18)27(31)32;17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-16H,(H,29,30)(H,31,32);1-8H,(H,17,18)(H,19,20)/b;16-15+
InChIKeyGICAXHDBEZZMQS-ZICVVLIHSA-N
MW708.68 g/mol
LogP9.12
Rot. Bonds11

About 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid

4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid (PubChem CID 158262910) has the molecular formula C41H28N2O10 and a molecular weight of 708.68 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
PubChem CID158262910
Molecular FormulaC41H28N2O10
Molecular Weight708.68 g/mol
Exact Mass708.17
IUPAC Name4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.O=COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H18O6.C14H10N2O4/c28-16-33-25-11-9-19(10-12-25)24-14-22(17-1-5-20(6-2-17)26(29)30)13-23(15-24)18-3-7-21(8-4-18)27(31)32;17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-16H,(H,29,30)(H,31,32);1-8H,(H,17,18)(H,19,20)/b;16-15+
InChIKeyGICAXHDBEZZMQS-ZICVVLIHSA-N
XLogP9.12
TPSA200.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.68
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid (CID 158262910) is 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1.O=COc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid?
The InChIKey is GICAXHDBEZZMQS-ZICVVLIHSA-N. The full InChI is InChI=1S/C27H18O6.C14H10N2O4/c28-16-33-25-11-9-19(10-12-25)24-14-22(17-1-5-20(6-2-17)26(29)30)13-23(15-24)18-3-7-21(8-4-18)27(31)32;17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-16H,(H,29,30)(H,31,32);1-8H,(H,17,18)(H,19,20)/b;16-15+.
What are the key properties of 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid?
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid has a molecular weight of 708.68 g/mol, XLogP of 9.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 158262910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).