1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene

C25H26O3 — CID 118155627

IUPAC1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene
SMILESC/C=C/COc1ccc(-c2ccc(C(OO)C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O3/c1-3-4-18-27-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(28-26)19(2)20-8-6-5-7-9-20/h3-17,19,25-26H,18H2,1-2H3/b4-3+
InChIKeyMIUAVDKJLAGMGE-ONEGZZNKSA-N
MW374.48 g/mol
LogP6.64
Rot. Bonds8

About 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene

1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene (PubChem CID 118155627) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene
PubChem CID118155627
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene
SMILESC/C=C/COc1ccc(-c2ccc(C(OO)C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O3/c1-3-4-18-27-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(28-26)19(2)20-8-6-5-7-9-20/h3-17,19,25-26H,18H2,1-2H3/b4-3+
InChIKeyMIUAVDKJLAGMGE-ONEGZZNKSA-N
XLogP6.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene?
The IUPAC name of 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene (CID 118155627) is 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene?
The canonical SMILES for 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene is C/C=C/COc1ccc(-c2ccc(C(OO)C(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene?
The InChIKey is MIUAVDKJLAGMGE-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H26O3/c1-3-4-18-27-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(28-26)19(2)20-8-6-5-7-9-20/h3-17,19,25-26H,18H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene?
1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene has a molecular weight of 374.48 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene is sourced from PubChem (CID 118155627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).