[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone

C27H22O4 — CID 57045686

IUPAC[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cccc(COOCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C27H22O4/c28-27(23-11-3-1-4-12-23)24-13-7-9-21(17-24)19-29-30-20-22-10-8-16-26(18-22)31-25-14-5-2-6-15-25/h1-18H,19-20H2
InChIKeyOVOLYRDCJXSVCU-UHFFFAOYSA-N
MW410.47 g/mol
LogP6.36
Rot. Bonds9

About [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone

[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone (PubChem CID 57045686) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone
PubChem CID57045686
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cccc(COOCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C27H22O4/c28-27(23-11-3-1-4-12-23)24-13-7-9-21(17-24)19-29-30-20-22-10-8-16-26(18-22)31-25-14-5-2-6-15-25/h1-18H,19-20H2
InChIKeyOVOLYRDCJXSVCU-UHFFFAOYSA-N
XLogP6.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone?
The IUPAC name of [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone (CID 57045686) is [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cccc(COOCc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone?
The InChIKey is OVOLYRDCJXSVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c28-27(23-11-3-1-4-12-23)24-13-7-9-21(17-24)19-29-30-20-22-10-8-16-26(18-22)31-25-14-5-2-6-15-25/h1-18H,19-20H2.
What are the key properties of [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone?
[3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone has a molecular weight of 410.47 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-phenoxyphenyl)methylperoxymethyl]phenyl]-phenylmethanone is sourced from PubChem (CID 57045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).