2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid

C25H23N3O4 — CID 155554421

IUPAC2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H23N3O4/c1-25(2,24(29)30)32-23-13-11-22(12-14-23)31-16-15-18-3-7-20(8-4-18)27-28-21-9-5-19(17-26)6-10-21/h3-14H,15-16H2,1-2H3,(H,29,30)/b28-27+
InChIKeyZNFAMHOVLGRTJF-BYYHNAKLSA-N
MW429.48 g/mol
LogP5.84
Rot. Bonds9

About 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 155554421) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID155554421
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H23N3O4/c1-25(2,24(29)30)32-23-13-11-22(12-14-23)31-16-15-18-3-7-20(8-4-18)27-28-21-9-5-19(17-26)6-10-21/h3-14H,15-16H2,1-2H3,(H,29,30)/b28-27+
InChIKeyZNFAMHOVLGRTJF-BYYHNAKLSA-N
XLogP5.84
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717
4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
CID 161255200
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate
CID 88886811
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
CID 65265092
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 155554421) is 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZNFAMHOVLGRTJF-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-25(2,24(29)30)32-23-13-11-22(12-14-23)31-16-15-18-3-7-20(8-4-18)27-28-21-9-5-19(17-26)6-10-21/h3-14H,15-16H2,1-2H3,(H,29,30)/b28-27+.
What are the key properties of 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 429.48 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 155554421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).