phenyl 4-phenoxybut-3-eneperoxoate

C16H14O4 — CID 174707517

IUPACphenyl 4-phenoxybut-3-eneperoxoate
SMILESO=C(CC=COc1ccccc1)OOc1ccccc1
InChIInChI=1S/C16H14O4/c17-16(20-19-15-10-5-2-6-11-15)12-7-13-18-14-8-3-1-4-9-14/h1-11,13H,12H2
InChIKeyQOTYISBDXZSKEJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.51
Rot. Bonds6

About phenyl 4-phenoxybut-3-eneperoxoate

phenyl 4-phenoxybut-3-eneperoxoate (PubChem CID 174707517) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is phenyl 4-phenoxybut-3-eneperoxoate.

Molecular Properties

Compound Namephenyl 4-phenoxybut-3-eneperoxoate
PubChem CID174707517
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namephenyl 4-phenoxybut-3-eneperoxoate
SMILESO=C(CC=COc1ccccc1)OOc1ccccc1
InChIInChI=1S/C16H14O4/c17-16(20-19-15-10-5-2-6-11-15)12-7-13-18-14-8-3-1-4-9-14/h1-11,13H,12H2
InChIKeyQOTYISBDXZSKEJ-UHFFFAOYSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-phenoxybut-3-enoate
CID 5371920
3-phenoxyprop-2-enyl prop-2-enoate
CID 66647302
phenoxy(3-phenoxyprop-2-enyl)carbamic acid
CID 173437232
acetic acid;phenyl 2-phenylethaneperoxoate
CID 87374705
[(E)-3-phenoxyprop-2-enyl]benzene
CID 11961333
[(Z)-but-1-enoxy]benzene;ethane
CID 143220778
(4-phenylphenyl) 4-phenoxybutaneperoxoate
CID 91799215
CID 53446480
CID 53446480
methyl 3-phenoxyprop-2-enoate
CID 74041310
octa-1,6-dienoxybenzene
CID 66617276
2,6-dichloro-N-(3-phenoxyprop-2-enyl)pyridine-4-carboxamide
CID 173330673
2-phenoxyethyl 2-aminoacetate
CID 61302270

Frequently Asked Questions

What is the IUPAC name of phenyl 4-phenoxybut-3-eneperoxoate?
The IUPAC name of phenyl 4-phenoxybut-3-eneperoxoate (CID 174707517) is phenyl 4-phenoxybut-3-eneperoxoate.
What is the SMILES notation for phenyl 4-phenoxybut-3-eneperoxoate?
The canonical SMILES for phenyl 4-phenoxybut-3-eneperoxoate is O=C(CC=COc1ccccc1)OOc1ccccc1.
What is the InChIKey of phenyl 4-phenoxybut-3-eneperoxoate?
The InChIKey is QOTYISBDXZSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-16(20-19-15-10-5-2-6-11-15)12-7-13-18-14-8-3-1-4-9-14/h1-11,13H,12H2.
What are the key properties of phenyl 4-phenoxybut-3-eneperoxoate?
phenyl 4-phenoxybut-3-eneperoxoate has a molecular weight of 270.28 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-phenoxybut-3-eneperoxoate is sourced from PubChem (CID 174707517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).