[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate

C32H22O6 — CID 14669952

IUPAC[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
SMILESO=C(Oc1ccc(Oc2ccc(Oc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H22O6/c33-31(23-7-3-1-4-8-23)37-29-19-15-27(16-20-29)35-25-11-13-26(14-12-25)36-28-17-21-30(22-18-28)38-32(34)24-9-5-2-6-10-24/h1-22H
InChIKeyCETRTJXBPAYFMQ-UHFFFAOYSA-N
MW502.52 g/mol
LogP7.71
Rot. Bonds8

About [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate

[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate (PubChem CID 14669952) has the molecular formula C32H22O6 and a molecular weight of 502.52 g/mol. Its IUPAC name is [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate.

Molecular Properties

Compound Name[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
PubChem CID14669952
Molecular FormulaC32H22O6
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
SMILESO=C(Oc1ccc(Oc2ccc(Oc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H22O6/c33-31(23-7-3-1-4-8-23)37-29-19-15-27(16-20-29)35-25-11-13-26(14-12-25)36-28-17-21-30(22-18-28)38-32(34)24-9-5-2-6-10-24/h1-22H
InChIKeyCETRTJXBPAYFMQ-UHFFFAOYSA-N
XLogP7.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 163661272

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate?
The IUPAC name of [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate (CID 14669952) is [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate.
What is the SMILES notation for [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate?
The canonical SMILES for [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate is O=C(Oc1ccc(Oc2ccc(Oc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate?
The InChIKey is CETRTJXBPAYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O6/c33-31(23-7-3-1-4-8-23)37-29-19-15-27(16-20-29)35-25-11-13-26(14-12-25)36-28-17-21-30(22-18-28)38-32(34)24-9-5-2-6-10-24/h1-22H.
What are the key properties of [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate?
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate has a molecular weight of 502.52 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate is sourced from PubChem (CID 14669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).