2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

C19H30N4O3 — CID 10292143

IUPAC2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[nH]n2)cc1O
InChIInChI=1S/C19H30N4O3/c1-5-14-12-17(25-6-2)15(24)13-16(14)26-11-9-7-8-10-19(3,4)18-20-22-23-21-18/h12-13,24H,5-11H2,1-4H3,(H,20,21,22,23)
InChIKeyCXSKDJNPSRESHH-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.78
Rot. Bonds11

About 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10292143) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10292143
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[nH]n2)cc1O
InChIInChI=1S/C19H30N4O3/c1-5-14-12-17(25-6-2)15(24)13-16(14)26-11-9-7-8-10-19(3,4)18-20-22-23-21-18/h12-13,24H,5-11H2,1-4H3,(H,20,21,22,23)
InChIKeyCXSKDJNPSRESHH-UHFFFAOYSA-N
XLogP3.78
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenol
CID 192624
4-ethyl-2-(3-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 3083459
4-ethyl-2-(4-methylphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 9845585
4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 9845587
4-ethyl-2-(2-methylphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10159791
2-Methyl-2-(1h-tetrazol-5-yl)-7-(2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy)heptane
CID 10179915
4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10342316
4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10812265
4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-propylphenol
CID 9977200
4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-[3-(trifluoromethyl)phenyl]phenol
CID 10600128
Sodium 4-ethyl-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]-2-phenylphenol
CID 14962944
Sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol
CID 14962946

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10292143) is 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[nH]n2)cc1O.
What is the InChIKey of 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is CXSKDJNPSRESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-5-14-12-17(25-6-2)15(24)13-16(14)26-11-9-7-8-10-19(3,4)18-20-22-23-21-18/h12-13,24H,5-11H2,1-4H3,(H,20,21,22,23).
What are the key properties of 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 362.47 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10292143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).