4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid

C22H32N4O5 — CID 15614925

IUPAC4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
SMILESCCCc1c(OCCCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-7-5-4-6-10-20-23-24-25-26(20)14-8-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29)
InChIKeyGXEJUSXMCDJHDJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.58
Rot. Bonds15

About 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid

4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid (PubChem CID 15614925) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
PubChem CID15614925
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
SMILESCCCc1c(OCCCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-7-5-4-6-10-20-23-24-25-26(20)14-8-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29)
InChIKeyGXEJUSXMCDJHDJ-UHFFFAOYSA-N
XLogP3.58
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
CID 15614901
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
CID 15614875
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid (CID 15614925) is 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid is CCCc1c(OCCCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid?
The InChIKey is GXEJUSXMCDJHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-3-9-18-19(13-12-17(16(2)27)22(18)30)31-15-7-5-4-6-10-20-23-24-25-26(20)14-8-11-21(28)29/h12-13,30H,3-11,14-15H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid?
4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 15614925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).