ethyl 4-(4-hexylphenoxy)benzoate

C21H26O3 — CID 142414889

IUPACethyl 4-(4-hexylphenoxy)benzoate
SMILESCCCCCCc1ccc(Oc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-6-7-8-17-9-13-19(14-10-17)24-20-15-11-18(12-16-20)21(22)23-4-2/h9-16H,3-8H2,1-2H3
InChIKeyIHZVGXDKDSWSAT-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.78
Rot. Bonds9

About ethyl 4-(4-hexylphenoxy)benzoate

ethyl 4-(4-hexylphenoxy)benzoate (PubChem CID 142414889) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 4-(4-hexylphenoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-hexylphenoxy)benzoate
PubChem CID142414889
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethyl 4-(4-hexylphenoxy)benzoate
SMILESCCCCCCc1ccc(Oc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H26O3/c1-3-5-6-7-8-17-9-13-19(14-10-17)24-20-15-11-18(12-16-20)21(22)23-4-2/h9-16H,3-8H2,1-2H3
InChIKeyIHZVGXDKDSWSAT-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hexylphenoxy)benzoate?
The IUPAC name of ethyl 4-(4-hexylphenoxy)benzoate (CID 142414889) is ethyl 4-(4-hexylphenoxy)benzoate.
What is the SMILES notation for ethyl 4-(4-hexylphenoxy)benzoate?
The canonical SMILES for ethyl 4-(4-hexylphenoxy)benzoate is CCCCCCc1ccc(Oc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-(4-hexylphenoxy)benzoate?
The InChIKey is IHZVGXDKDSWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-6-7-8-17-9-13-19(14-10-17)24-20-15-11-18(12-16-20)21(22)23-4-2/h9-16H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(4-hexylphenoxy)benzoate?
ethyl 4-(4-hexylphenoxy)benzoate has a molecular weight of 326.44 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hexylphenoxy)benzoate is sourced from PubChem (CID 142414889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).