3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid

C17H17FN2O2 — CID 157392688

IUPAC3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid
SMILESCc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C17H17FN2O2/c1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22/h4-10H,1-3H3,(H,21,22)/b20-19+
InChIKeyCLOCMEBOYYRVNW-FMQUCBEESA-N
MW300.33 g/mol
LogP5.37
Rot. Bonds4

About 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid

3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid (PubChem CID 157392688) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid
PubChem CID157392688
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid
SMILESCc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C
InChIInChI=1S/C17H17FN2O2/c1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22/h4-10H,1-3H3,(H,21,22)/b20-19+
InChIKeyCLOCMEBOYYRVNW-FMQUCBEESA-N
XLogP5.37
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.33
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid?
The IUPAC name of 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid (CID 157392688) is 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid is Cc1cc(F)c(/N=N/c2cccc(C(=O)O)c2)cc1C(C)C.
What is the InChIKey of 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid?
The InChIKey is CLOCMEBOYYRVNW-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-10(2)14-9-16(15(18)7-11(14)3)20-19-13-6-4-5-12(8-13)17(21)22/h4-10H,1-3H3,(H,21,22)/b20-19+.
What are the key properties of 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid?
3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid has a molecular weight of 300.33 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 157392688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).