1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

C19H28N4O3 — CID 35025716

IUPAC1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
SMILESCCc1c(OCCCCCC(C)(C)c2nn[nH]n2)cc(O)cc1C(C)=O
InChIInChI=1S/C19H28N4O3/c1-5-15-16(13(2)24)11-14(25)12-17(15)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
InChIKeyVSDBVKWYFGKZPY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.59
Rot. Bonds10

About 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone (PubChem CID 35025716) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
PubChem CID35025716
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
SMILESCCc1c(OCCCCCC(C)(C)c2nn[nH]n2)cc(O)cc1C(C)=O
InChIInChI=1S/C19H28N4O3/c1-5-15-16(13(2)24)11-14(25)12-17(15)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
InChIKeyVSDBVKWYFGKZPY-UHFFFAOYSA-N
XLogP3.59
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone?
The IUPAC name of 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone (CID 35025716) is 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone is CCc1c(OCCCCCC(C)(C)c2nn[nH]n2)cc(O)cc1C(C)=O.
What is the InChIKey of 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone?
The InChIKey is VSDBVKWYFGKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-15-16(13(2)24)11-14(25)12-17(15)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23).
What are the key properties of 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone?
1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone has a molecular weight of 360.46 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-hydroxy-3-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone is sourced from PubChem (CID 35025716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).