2-(4-phenylbut-3-enyldiazenyl)propanoic acid

C13H16N2O2 — CID 54467050

IUPAC2-(4-phenylbut-3-enyldiazenyl)propanoic acid
SMILESCC(/N=N/CCC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-11(13(16)17)15-14-10-6-5-9-12-7-3-2-4-8-12/h2-5,7-9,11H,6,10H2,1H3,(H,16,17)/b9-5?,15-14+
InChIKeyXFPYYILQHRZOKS-SEYYIZHDSA-N
MW232.28 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-phenylbut-3-enyldiazenyl)propanoic acid

2-(4-phenylbut-3-enyldiazenyl)propanoic acid (PubChem CID 54467050) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-phenylbut-3-enyldiazenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-phenylbut-3-enyldiazenyl)propanoic acid
PubChem CID54467050
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-phenylbut-3-enyldiazenyl)propanoic acid
SMILESCC(/N=N/CCC=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-11(13(16)17)15-14-10-6-5-9-12-7-3-2-4-8-12/h2-5,7-9,11H,6,10H2,1H3,(H,16,17)/b9-5?,15-14+
InChIKeyXFPYYILQHRZOKS-SEYYIZHDSA-N
XLogP3.02
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-5-phenylpent-4-enoic acid
CID 5370650
3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
CID 119169932
7-phenylhept-6-en-2-one
CID 582607
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
(Z)-N-(2-methylpropyl)-7-phenylhept-6-enamide
CID 70372311
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
[(E)-4-phenylbut-3-enyl]carbamic acid
CID 22018485
(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
CID 51051827
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
ethane;[(E)-pent-1-enyl]benzene
CID 143265687

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbut-3-enyldiazenyl)propanoic acid?
The IUPAC name of 2-(4-phenylbut-3-enyldiazenyl)propanoic acid (CID 54467050) is 2-(4-phenylbut-3-enyldiazenyl)propanoic acid.
What is the SMILES notation for 2-(4-phenylbut-3-enyldiazenyl)propanoic acid?
The canonical SMILES for 2-(4-phenylbut-3-enyldiazenyl)propanoic acid is CC(/N=N/CCC=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-phenylbut-3-enyldiazenyl)propanoic acid?
The InChIKey is XFPYYILQHRZOKS-SEYYIZHDSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-11(13(16)17)15-14-10-6-5-9-12-7-3-2-4-8-12/h2-5,7-9,11H,6,10H2,1H3,(H,16,17)/b9-5?,15-14+.
What are the key properties of 2-(4-phenylbut-3-enyldiazenyl)propanoic acid?
2-(4-phenylbut-3-enyldiazenyl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbut-3-enyldiazenyl)propanoic acid is sourced from PubChem (CID 54467050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).