2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate

C27H28O6 — CID 17161856

IUPAC2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C27H28O6/c1-2-3-7-17-30-24-15-13-21(14-16-24)27(29)33-25-12-8-9-22(20-25)26(28)32-19-18-31-23-10-5-4-6-11-23/h4-6,8-16,20H,2-3,7,17-19H2,1H3
InChIKeyGGUQIHZTLBPUCR-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.71
Rot. Bonds12

About 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate

2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate (PubChem CID 17161856) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
PubChem CID17161856
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C27H28O6/c1-2-3-7-17-30-24-15-13-21(14-16-24)27(29)33-25-12-8-9-22(20-25)26(28)32-19-18-31-23-10-5-4-6-11-23/h4-6,8-16,20H,2-3,7,17-19H2,1H3
InChIKeyGGUQIHZTLBPUCR-UHFFFAOYSA-N
XLogP5.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pentoxybenzoyl)oxybenzoate
CID 17131145
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The IUPAC name of 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate (CID 17161856) is 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The canonical SMILES for 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate is CCCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)cc1.
What is the InChIKey of 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate?
The InChIKey is GGUQIHZTLBPUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-2-3-7-17-30-24-15-13-21(14-16-24)27(29)33-25-12-8-9-22(20-25)26(28)32-19-18-31-23-10-5-4-6-11-23/h4-6,8-16,20H,2-3,7,17-19H2,1H3.
What are the key properties of 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate?
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate has a molecular weight of 448.52 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate is sourced from PubChem (CID 17161856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).