3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid

C19H22N2O4 — CID 177145662

IUPAC3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-2-3-13-24-17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)25-14-12-19(22)23/h4-11H,2-3,12-14H2,1H3,(H,22,23)/b21-20+
InChIKeyXPUNZTKAXGKWTP-QZQOTICOSA-N
MW342.40 g/mol
LogP5.13
Rot. Bonds10

About 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid

3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid (PubChem CID 177145662) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
PubChem CID177145662
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
SMILESCCCCOc1ccc(/N=N/c2ccc(OCCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O4/c1-2-3-13-24-17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)25-14-12-19(22)23/h4-11H,2-3,12-14H2,1H3,(H,22,23)/b21-20+
InChIKeyXPUNZTKAXGKWTP-QZQOTICOSA-N
XLogP5.13
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
bis(4-heptoxyphenyl)diazene
CID 13087198
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid (CID 177145662) is 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid is CCCCOc1ccc(/N=N/c2ccc(OCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid?
The InChIKey is XPUNZTKAXGKWTP-QZQOTICOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-3-13-24-17-8-4-15(5-9-17)20-21-16-6-10-18(11-7-16)25-14-12-19(22)23/h4-11H,2-3,12-14H2,1H3,(H,22,23)/b21-20+.
What are the key properties of 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid?
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid is sourced from PubChem (CID 177145662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).