[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate

C29H24O4 — CID 569510

IUPAC[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCC(C)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyXOWBJNIJFIUJJT-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.45
Rot. Bonds6

About [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate

[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate (PubChem CID 569510) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate
PubChem CID569510
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate
SMILESCC(C)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyXOWBJNIJFIUJJT-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate (CID 569510) is [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate is CC(C)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate?
The InChIKey is XOWBJNIJFIUJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-29(2,23-13-17-25(18-14-23)32-27(30)21-9-5-3-6-10-21)24-15-19-26(20-16-24)33-28(31)22-11-7-4-8-12-22/h3-20H,1-2H3.
What are the key properties of [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate?
[4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate has a molecular weight of 436.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-benzoyloxyphenyl)propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 569510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).