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

C23H33N5O3 — CID 15614920

IUPAC5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCC#N)ccc(C(C)=O)c1O
InChIInChI=1S/C23H33N5O3/c1-3-11-20-21(14-13-19(18(2)29)23(20)30)31-17-10-5-4-7-12-22-25-26-27-28(22)16-9-6-8-15-24/h13-14,30H,3-12,16-17H2,1-2H3
InChIKeyXGKMDSRLBUHSNW-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.41
Rot. Bonds15

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

5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile (PubChem CID 15614920) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
PubChem CID15614920
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCC#N)ccc(C(C)=O)c1O
InChIInChI=1S/C23H33N5O3/c1-3-11-20-21(14-13-19(18(2)29)23(20)30)31-17-10-5-4-7-12-22-25-26-27-28(22)16-9-6-8-15-24/h13-14,30H,3-12,16-17H2,1-2H3
InChIKeyXGKMDSRLBUHSNW-UHFFFAOYSA-N
XLogP4.41
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
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
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
CID 15614901
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
CID 15614875
2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
CID 14458188
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
3-[4-(1-methyltetrazol-5-yl)butoxy]-2-propylphenol
CID 173408121
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile?
The IUPAC name of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile (CID 15614920) is 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile.
What is the SMILES notation for 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile?
The canonical SMILES for 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile is CCCc1c(OCCCCCCc2nnnn2CCCCC#N)ccc(C(C)=O)c1O.
What is the InChIKey of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile?
The InChIKey is XGKMDSRLBUHSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-3-11-20-21(14-13-19(18(2)29)23(20)30)31-17-10-5-4-7-12-22-25-26-27-28(22)16-9-6-8-15-24/h13-14,30H,3-12,16-17H2,1-2H3.
What are the key properties of 5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile?
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile has a molecular weight of 427.55 g/mol, XLogP of 4.41, 15 rotatable bonds, 1 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]pentanenitrile is sourced from PubChem (CID 15614920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).