ethyl 3-(4-pentoxybenzoyl)oxybenzoate

C21H24O5 — CID 17131145

IUPACethyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C21H24O5/c1-3-5-6-14-25-18-12-10-16(11-13-18)21(23)26-19-9-7-8-17(15-19)20(22)24-4-2/h7-13,15H,3-6,14H2,1-2H3
InChIKeyJEDYGBPFCRGOCV-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.65
Rot. Bonds9

About ethyl 3-(4-pentoxybenzoyl)oxybenzoate

ethyl 3-(4-pentoxybenzoyl)oxybenzoate (PubChem CID 17131145) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 3-(4-pentoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Nameethyl 3-(4-pentoxybenzoyl)oxybenzoate
PubChem CID17131145
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1
InChIInChI=1S/C21H24O5/c1-3-5-6-14-25-18-12-10-16(11-13-18)21(23)26-19-9-7-8-17(15-19)20(22)24-4-2/h7-13,15H,3-6,14H2,1-2H3
InChIKeyJEDYGBPFCRGOCV-UHFFFAOYSA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The IUPAC name of ethyl 3-(4-pentoxybenzoyl)oxybenzoate (CID 17131145) is ethyl 3-(4-pentoxybenzoyl)oxybenzoate.
What is the SMILES notation for ethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The canonical SMILES for ethyl 3-(4-pentoxybenzoyl)oxybenzoate is CCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The InChIKey is JEDYGBPFCRGOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-5-6-14-25-18-12-10-16(11-13-18)21(23)26-19-9-7-8-17(15-19)20(22)24-4-2/h7-13,15H,3-6,14H2,1-2H3.
What are the key properties of ethyl 3-(4-pentoxybenzoyl)oxybenzoate?
ethyl 3-(4-pentoxybenzoyl)oxybenzoate has a molecular weight of 356.42 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-pentoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17131145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).