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

C23H34N4O5 — CID 15614926

IUPAC5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C23H34N4O5/c1-3-10-19-20(14-13-18(17(2)28)23(19)31)32-16-9-5-4-6-11-21-24-25-26-27(21)15-8-7-12-22(29)30/h13-14,31H,3-12,15-16H2,1-2H3,(H,29,30)
InChIKeyIMAXVRSLIIYUNT-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.97
Rot. Bonds16

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

5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid (PubChem CID 15614926) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
PubChem CID15614926
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C23H34N4O5/c1-3-10-19-20(14-13-18(17(2)28)23(19)31)32-16-9-5-4-6-11-21-24-25-26-27(21)15-8-7-12-22(29)30/h13-14,31H,3-12,15-16H2,1-2H3,(H,29,30)
InChIKeyIMAXVRSLIIYUNT-UHFFFAOYSA-N
XLogP3.97
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.97
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-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
CID 15614925
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]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
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
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 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid (CID 15614926) is 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid is CCCc1c(OCCCCCCc2nnnn2CCCCC(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid?
The InChIKey is IMAXVRSLIIYUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-3-10-19-20(14-13-18(17(2)28)23(19)31)32-16-9-5-4-6-11-21-24-25-26-27(21)15-8-7-12-22(29)30/h13-14,31H,3-12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid?
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid has a molecular weight of 446.55 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 15614926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).