4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid

C18H13ClN2O3 — CID 91897834

IUPAC4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2ccc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C18H13ClN2O3/c19-14-3-1-2-13(10-14)17-9-8-16(24-17)11-20-21-15-6-4-12(5-7-15)18(22)23/h1-10H,11H2,(H,22,23)/b21-20+
InChIKeyXMYFIPZCARWCFP-QZQOTICOSA-N
MW340.77 g/mol
LogP5.58
Rot. Bonds5

About 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid

4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid (PubChem CID 91897834) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
PubChem CID91897834
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2ccc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C18H13ClN2O3/c19-14-3-1-2-13(10-14)17-9-8-16(24-17)11-20-21-15-6-4-12(5-7-15)18(22)23/h1-10H,11H2,(H,22,23)/b21-20+
InChIKeyXMYFIPZCARWCFP-QZQOTICOSA-N
XLogP5.58
TPSA75.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The IUPAC name of 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid (CID 91897834) is 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The canonical SMILES for 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid is O=C(O)c1ccc(/N=N/Cc2ccc(-c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
The InChIKey is XMYFIPZCARWCFP-QZQOTICOSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-14-3-1-2-13(10-14)17-9-8-16(24-17)11-20-21-15-6-4-12(5-7-15)18(22)23/h1-10H,11H2,(H,22,23)/b21-20+.
What are the key properties of 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid?
4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid has a molecular weight of 340.77 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)furan-2-yl]methyldiazenyl]benzoic acid is sourced from PubChem (CID 91897834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).