6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid

C22H29N3O4 — CID 139983727

IUPAC6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
SMILESCC[C@H](C)COc1cc(/N=N/c2ccncc2)ccc1OCCCCCC(=O)O
InChIInChI=1S/C22H29N3O4/c1-3-17(2)16-29-21-15-19(25-24-18-10-12-23-13-11-18)8-9-20(21)28-14-6-4-5-7-22(26)27/h8-13,15,17H,3-7,14,16H2,1-2H3,(H,26,27)/b25-24+/t17-/m0/s1
InChIKeyUVSLWABSXROABI-QDVZYSMTSA-N
MW399.49 g/mol
LogP5.95
Rot. Bonds13

About 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid

6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid (PubChem CID 139983727) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
PubChem CID139983727
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
SMILESCC[C@H](C)COc1cc(/N=N/c2ccncc2)ccc1OCCCCCC(=O)O
InChIInChI=1S/C22H29N3O4/c1-3-17(2)16-29-21-15-19(25-24-18-10-12-23-13-11-18)8-9-20(21)28-14-6-4-5-7-22(26)27/h8-13,15,17H,3-7,14,16H2,1-2H3,(H,26,27)/b25-24+/t17-/m0/s1
InChIKeyUVSLWABSXROABI-QDVZYSMTSA-N
XLogP5.95
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenol
CID 139983730
5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
CID 102148576
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
CID 57252907
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid (CID 139983727) is 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid is CC[C@H](C)COc1cc(/N=N/c2ccncc2)ccc1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The InChIKey is UVSLWABSXROABI-QDVZYSMTSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-17(2)16-29-21-15-19(25-24-18-10-12-23-13-11-18)8-9-20(21)28-14-6-4-5-7-22(26)27/h8-13,15,17H,3-7,14,16H2,1-2H3,(H,26,27)/b25-24+/t17-/m0/s1.
What are the key properties of 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid is sourced from PubChem (CID 139983727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).