1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene

C25H24O2 — CID 87066495

IUPAC1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene
SMILESC=Cc1ccc(CCC(OO)c2ccc(-c3ccc(C=C)cc3)cc2)cc1
InChIInChI=1S/C25H24O2/c1-3-19-5-7-21(8-6-19)11-18-25(27-26)24-16-14-23(15-17-24)22-12-9-20(4-2)10-13-22/h3-10,12-17,25-26H,1-2,11,18H2
InChIKeyNRLQVFMZKBWGSK-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.80
Rot. Bonds8

About 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene

1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene (PubChem CID 87066495) has the molecular formula C25H24O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene
PubChem CID87066495
Molecular FormulaC25H24O2
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Name1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene
SMILESC=Cc1ccc(CCC(OO)c2ccc(-c3ccc(C=C)cc3)cc2)cc1
InChIInChI=1S/C25H24O2/c1-3-19-5-7-21(8-6-19)11-18-25(27-26)24-16-14-23(15-17-24)22-12-9-20(4-2)10-13-22/h3-10,12-17,25-26H,1-2,11,18H2
InChIKeyNRLQVFMZKBWGSK-UHFFFAOYSA-N
XLogP6.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene?
The IUPAC name of 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene (CID 87066495) is 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene.
What is the SMILES notation for 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene?
The canonical SMILES for 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene is C=Cc1ccc(CCC(OO)c2ccc(-c3ccc(C=C)cc3)cc2)cc1.
What is the InChIKey of 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene?
The InChIKey is NRLQVFMZKBWGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2/c1-3-19-5-7-21(8-6-19)11-18-25(27-26)24-16-14-23(15-17-24)22-12-9-20(4-2)10-13-22/h3-10,12-17,25-26H,1-2,11,18H2.
What are the key properties of 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene?
1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene has a molecular weight of 356.47 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[4-[3-(4-ethenylphenyl)-1-hydroperoxypropyl]phenyl]benzene is sourced from PubChem (CID 87066495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).