1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone

C21H26N4O3 — CID 5273085

IUPAC1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCCCOc2c(C)cc(-c3nnn(C)n3)cc2C)o1
InChIInChI=1S/C21H26N4O3/c1-14-12-17(21-22-24-25(4)23-21)13-15(2)20(14)27-11-7-5-6-8-18-9-10-19(28-18)16(3)26/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyGMZRJVYJXGKTQU-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.08
Rot. Bonds9

About 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone

1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone (PubChem CID 5273085) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone
PubChem CID5273085
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone
SMILESCC(=O)c1ccc(CCCCCOc2c(C)cc(-c3nnn(C)n3)cc2C)o1
InChIInChI=1S/C21H26N4O3/c1-14-12-17(21-22-24-25(4)23-21)13-15(2)20(14)27-11-7-5-6-8-18-9-10-19(28-18)16(3)26/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyGMZRJVYJXGKTQU-UHFFFAOYSA-N
XLogP4.08
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
1-[5-[3-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-2-furyl]ethanone
CID 5273087
3-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933358
Methyl 4-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155511630
Methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155526324
5-[5-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde
CID 5273086
5-[3,5-Dimethyl-4-[3-(5-methyl-2-furyl)propoxy]phenyl]-2-methyl-tetrazole
CID 5273088
[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 14739668
1,2,3,5-Oxatriazolium, 4-[4-[3-(5-acetyl-2-furanyl)propoxy]-3,5-dimethylphenyl]-2-methyl-
CID 5273090
1,2,3,5-Oxatriazolium, 4-[3,5-dimethyl-4-[3-(5-methyl-2-furanyl)propoxy]phenyl]-2-methyl-
CID 5273091
1-(4-Methoxyphenyl)-2-(5-phenyl(1,2,3,4-tetraazol-2-yl))ethan-1-one
CID 763906
5-Propyl-2-[3-[2,6-dimethyl-4-(2-methyl-tetrazol-5-yl)phenoxy]-propyl]furan
CID 15954637

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone?
The IUPAC name of 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone (CID 5273085) is 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone?
The canonical SMILES for 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone is CC(=O)c1ccc(CCCCCOc2c(C)cc(-c3nnn(C)n3)cc2C)o1.
What is the InChIKey of 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone?
The InChIKey is GMZRJVYJXGKTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-12-17(21-22-24-25(4)23-21)13-15(2)20(14)27-11-7-5-6-8-18-9-10-19(28-18)16(3)26/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone?
1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone has a molecular weight of 382.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-yl]ethanone is sourced from PubChem (CID 5273085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).