2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid

C19H22N2O3 — CID 56641381

IUPAC2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-19(2,18(22)23)13-6-14-24-17-11-9-16(10-12-17)21-20-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H,22,23)/b21-20+
InChIKeyOPDJXWIVOBMQMQ-QZQOTICOSA-N
MW326.40 g/mol
LogP5.37
Rot. Bonds8

About 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid

2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid (PubChem CID 56641381) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid
PubChem CID56641381
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O3/c1-19(2,18(22)23)13-6-14-24-17-11-9-16(10-12-17)21-20-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H,22,23)/b21-20+
InChIKeyOPDJXWIVOBMQMQ-QZQOTICOSA-N
XLogP5.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid (CID 56641381) is 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid is CC(C)(CCCOc1ccc(/N=N/c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid?
The InChIKey is OPDJXWIVOBMQMQ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2,18(22)23)13-6-14-24-17-11-9-16(10-12-17)21-20-15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H,22,23)/b21-20+.
What are the key properties of 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid?
2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid has a molecular weight of 326.40 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-phenyldiazenylphenoxy)pentanoic acid is sourced from PubChem (CID 56641381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).