5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid

C18H21N3O4 — CID 102148576

IUPAC5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
SMILESCOc1cc(/N=N/c2ccncc2)ccc1OC(C)CCCC(=O)O
InChIInChI=1S/C18H21N3O4/c1-13(4-3-5-18(22)23)25-16-7-6-15(12-17(16)24-2)21-20-14-8-10-19-11-9-14/h6-13H,3-5H2,1-2H3,(H,22,23)/b21-20+
InChIKeyRFHSTORWZXIIEN-QZQOTICOSA-N
MW343.38 g/mol
LogP4.53
Rot. Bonds9

About 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid

5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid (PubChem CID 102148576) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid.

Molecular Properties

Compound Name5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
PubChem CID102148576
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
SMILESCOc1cc(/N=N/c2ccncc2)ccc1OC(C)CCCC(=O)O
InChIInChI=1S/C18H21N3O4/c1-13(4-3-5-18(22)23)25-16-7-6-15(12-17(16)24-2)21-20-14-8-10-19-11-9-14/h6-13H,3-5H2,1-2H3,(H,22,23)/b21-20+
InChIKeyRFHSTORWZXIIEN-QZQOTICOSA-N
XLogP4.53
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.53
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

6-[2-[(2S)-2-methylbutoxy]-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid
CID 139983727
[4-(pyridin-4-yldiazenyl)phenyl] 4-octan-2-yloxybenzoate
CID 132821111
4-(4-acetyl-2-methoxyphenoxy)pentanehydrazide
CID 63575469
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
5-(5-fluoro-2-methoxyphenyl)hexanoic acid
CID 112512385
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
(5R)-5-amino-5-[3-methoxy-4-(2-methylpropoxy)phenyl]pentanoic acid
CID 165351774
methyl 3-(2-methoxy-4-methylphenoxy)butanoate
CID 43536054
4-(2,4-dibromophenoxy)pentanoic acid
CID 62214514
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The IUPAC name of 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid (CID 102148576) is 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid.
What is the SMILES notation for 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The canonical SMILES for 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid is COc1cc(/N=N/c2ccncc2)ccc1OC(C)CCCC(=O)O.
What is the InChIKey of 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
The InChIKey is RFHSTORWZXIIEN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(4-3-5-18(22)23)25-16-7-6-15(12-17(16)24-2)21-20-14-8-10-19-11-9-14/h6-13H,3-5H2,1-2H3,(H,22,23)/b21-20+.
What are the key properties of 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid?
5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(pyridin-4-yldiazenyl)phenoxy]hexanoic acid is sourced from PubChem (CID 102148576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).