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

C20H28N4O5 — CID 15614901

IUPAC4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
SMILESCCCc1c(OCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C20H28N4O5/c1-3-7-16-17(11-10-15(14(2)25)20(16)28)29-13-5-4-8-18-21-22-23-24(18)12-6-9-19(26)27/h10-11,28H,3-9,12-13H2,1-2H3,(H,26,27)
InChIKeyXXFUFRAILCLNBC-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.80
Rot. Bonds13

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

4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid (PubChem CID 15614901) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
PubChem CID15614901
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
SMILESCCCc1c(OCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C20H28N4O5/c1-3-7-16-17(11-10-15(14(2)25)20(16)28)29-13-5-4-8-18-21-22-23-24(18)12-6-9-19(26)27/h10-11,28H,3-9,12-13H2,1-2H3,(H,26,27)
InChIKeyXXFUFRAILCLNBC-UHFFFAOYSA-N
XLogP2.80
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid (CID 15614901) is 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid is CCCc1c(OCCCCc2nnnn2CCCC(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid?
The InChIKey is XXFUFRAILCLNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-3-7-16-17(11-10-15(14(2)25)20(16)28)29-13-5-4-8-18-21-22-23-24(18)12-6-9-19(26)27/h10-11,28H,3-9,12-13H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid?
4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid has a molecular weight of 404.47 g/mol, XLogP of 2.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 15614901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).