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

C23H28Cl2N4O2 — CID 10206349

IUPAC2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cc(Cl)cc(Cl)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H28Cl2N4O2/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29)
InChIKeyWHRIUKZKQRPQOZ-UHFFFAOYSA-N
MW463.41 g/mol
LogP6.36
Rot. Bonds10

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

2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10206349) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10206349
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cc(Cl)cc(Cl)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H28Cl2N4O2/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29)
InChIKeyWHRIUKZKQRPQOZ-UHFFFAOYSA-N
XLogP6.36
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 56.36
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

sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
CID 23669744
CID 70149515
CID 70149515
disodium;2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol;hydride
CID 173315832
2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 18963059
sodium;4-ethyl-2-[(4-fluorophenyl)methoxy]-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol;hydride
CID 173315511
4-ethyl-2-(4-fluorophenyl)-5-[3-[2-[2-(2H-tetrazol-5-yl)ethyl]phenoxy]propoxy]phenol
CID 10695364
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
CID 10793318
5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
CID 18752805
5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
CID 10554772
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanamide
CID 140974164
5-(3,5-dichlorophenyl)-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one
CID 44513470

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10206349) is 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(-c2cc(Cl)cc(Cl)c2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is WHRIUKZKQRPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-4-15-12-19(16-10-17(24)13-18(25)11-16)20(30)14-21(15)31-9-7-5-6-8-23(2,3)22-26-28-29-27-22/h10-14,30H,4-9H2,1-3H3,(H,26,27,28,29).
What are the key properties of 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 463.41 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10206349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).