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

C24H32N4O3 — CID 10342316

IUPAC4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(OC)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H32N4O3/c1-5-17-15-20(18-9-11-19(30-4)12-10-18)21(29)16-22(17)31-14-8-6-7-13-24(2,3)23-25-27-28-26-23/h9-12,15-16,29H,5-8,13-14H2,1-4H3,(H,25,26,27,28)
InChIKeyUMCVBCSSWUMWQX-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.06
Rot. Bonds11

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

4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10342316) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10342316
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(OC)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C24H32N4O3/c1-5-17-15-20(18-9-11-19(30-4)12-10-18)21(29)16-22(17)31-14-8-6-7-13-24(2,3)23-25-27-28-26-23/h9-12,15-16,29H,5-8,13-14H2,1-4H3,(H,25,26,27,28)
InChIKeyUMCVBCSSWUMWQX-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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10342316) is 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(-c2ccc(OC)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is UMCVBCSSWUMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-5-17-15-20(18-9-11-19(30-4)12-10-18)21(29)16-22(17)31-14-8-6-7-13-24(2,3)23-25-27-28-26-23/h9-12,15-16,29H,5-8,13-14H2,1-4H3,(H,25,26,27,28).
What are the key properties of 4-ethyl-2-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
4-ethyl-2-(4-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-(4-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10342316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).