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

C23H29ClN4O2 — CID 10182429

IUPAC2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(Cl)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H29ClN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBWSZHEONLXBVNB-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.71
Rot. Bonds10

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

2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10182429) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10182429
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(Cl)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H29ClN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBWSZHEONLXBVNB-UHFFFAOYSA-N
XLogP5.71
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
5-(2-(2-(3-(2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy)propoxy)phenyl)ethyl)-1H-tetrazole
CID 10695364
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10182429) is 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(-c2ccc(Cl)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is BWSZHEONLXBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28).
What are the key properties of 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 428.96 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10182429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).