1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene

C29H24O3 — CID 118667760

IUPAC1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene
SMILESC=Cc1ccc(Oc2ccc(C(OO)c3ccc(C=C)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H24O3/c1-3-21-10-14-24(15-11-21)29(32-30)25-16-19-28(27(20-25)23-8-6-5-7-9-23)31-26-17-12-22(4-2)13-18-26/h3-20,29-30H,1-2H2
InChIKeyLYGLLIWYMSIQHU-UHFFFAOYSA-N
MW420.51 g/mol
LogP8.01
Rot. Bonds8

About 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene

1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene (PubChem CID 118667760) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene.

Molecular Properties

Compound Name1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene
PubChem CID118667760
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene
SMILESC=Cc1ccc(Oc2ccc(C(OO)c3ccc(C=C)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C29H24O3/c1-3-21-10-14-24(15-11-21)29(32-30)25-16-19-28(27(20-25)23-8-6-5-7-9-23)31-26-17-12-22(4-2)13-18-26/h3-20,29-30H,1-2H2
InChIKeyLYGLLIWYMSIQHU-UHFFFAOYSA-N
XLogP8.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene?
The IUPAC name of 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene (CID 118667760) is 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene.
What is the SMILES notation for 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene?
The canonical SMILES for 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene is C=Cc1ccc(Oc2ccc(C(OO)c3ccc(C=C)cc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene?
The InChIKey is LYGLLIWYMSIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3/c1-3-21-10-14-24(15-11-21)29(32-30)25-16-19-28(27(20-25)23-8-6-5-7-9-23)31-26-17-12-22(4-2)13-18-26/h3-20,29-30H,1-2H2.
What are the key properties of 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene?
1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene has a molecular weight of 420.51 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenoxy)-4-[(4-ethenylphenyl)-hydroperoxymethyl]-2-phenylbenzene is sourced from PubChem (CID 118667760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).