1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene

C21H27ClO — CID 70495337

IUPAC1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene
SMILESCCc1ccccc1-c1c(CC)cccc1OCCCCCCl
InChIInChI=1S/C21H27ClO/c1-3-17-11-6-7-13-19(17)21-18(4-2)12-10-14-20(21)23-16-9-5-8-15-22/h6-7,10-14H,3-5,8-9,15-16H2,1-2H3
InChIKeyHOFQISAQTXXTID-UHFFFAOYSA-N
MW330.90 g/mol
LogP6.27
Rot. Bonds9

About 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene

1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene (PubChem CID 70495337) has the molecular formula C21H27ClO and a molecular weight of 330.90 g/mol. Its IUPAC name is 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene.

Molecular Properties

Compound Name1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene
PubChem CID70495337
Molecular FormulaC21H27ClO
Molecular Weight330.90 g/mol
Exact Mass330.18
IUPAC Name1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene
SMILESCCc1ccccc1-c1c(CC)cccc1OCCCCCCl
InChIInChI=1S/C21H27ClO/c1-3-17-11-6-7-13-19(17)21-18(4-2)12-10-14-20(21)23-16-9-5-8-15-22/h6-7,10-14H,3-5,8-9,15-16H2,1-2H3
InChIKeyHOFQISAQTXXTID-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.90
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
1-(2-chloroethoxy)-2-ethylbenzene
CID 43173826
1-ethyl-2-heptoxybenzene
CID 22723794
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
5-(2-ethylphenoxy)pentan-1-ol
CID 62228052
1-heptoxy-2,3-diphenylbenzene
CID 91223664
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
5-(2-ethylphenoxy)-N-methylpentan-1-amine
CID 62486252

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene?
The IUPAC name of 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene (CID 70495337) is 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene.
What is the SMILES notation for 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene?
The canonical SMILES for 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene is CCc1ccccc1-c1c(CC)cccc1OCCCCCCl.
What is the InChIKey of 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene?
The InChIKey is HOFQISAQTXXTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO/c1-3-17-11-6-7-13-19(17)21-18(4-2)12-10-14-20(21)23-16-9-5-8-15-22/h6-7,10-14H,3-5,8-9,15-16H2,1-2H3.
What are the key properties of 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene?
1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene has a molecular weight of 330.90 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene is sourced from PubChem (CID 70495337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).