4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

C24H32N4O3 — CID 10812265

IUPAC4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cccc(OC)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H32N4O3/c1-5-17-15-20(18-10-9-11-19(14-18)30-4)21(29)16-22(17)31-13-8-6-7-12-24(2,3)23-25-27-28-26-23/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,25,26,27,28)
InChIKeyAGSKUUCGHXGOIF-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.06
Rot. Bonds11

About 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10812265) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10812265
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cccc(OC)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H32N4O3/c1-5-17-15-20(18-10-9-11-19(14-18)30-4)21(29)16-22(17)31-13-8-6-7-12-24(2,3)23-25-27-28-26-23/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,25,26,27,28)
InChIKeyAGSKUUCGHXGOIF-UHFFFAOYSA-N
XLogP5.06
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.06
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
2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10182429
2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10292143
4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 10342316
5-(2-(2-(3-(2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy)propoxy)phenyl)ethyl)-1H-tetrazole
CID 10695364
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10812265) is 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(-c2cccc(OC)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is AGSKUUCGHXGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-17-15-20(18-10-9-11-19(14-18)30-4)21(29)16-22(17)31-13-8-6-7-12-24(2,3)23-25-27-28-26-23/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,25,26,27,28).
What are the key properties of 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 424.55 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10812265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).