ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate

C22H32O4 — CID 91574061

IUPACethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
SMILESCC.CC.COc1ccc(C(C)(C)c2ccc(OOC(C)=O)cc2)cc1
InChIInChI=1S/C18H20O4.2C2H6/c1-13(19)21-22-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;2*1-2/h5-12H,1-4H3;2*1-2H3
InChIKeyYSROXCDJTSWVQT-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.93
Rot. Bonds5

About ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate

ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate (PubChem CID 91574061) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate.

Molecular Properties

Compound Nameethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
PubChem CID91574061
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
SMILESCC.CC.COc1ccc(C(C)(C)c2ccc(OOC(C)=O)cc2)cc1
InChIInChI=1S/C18H20O4.2C2H6/c1-13(19)21-22-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;2*1-2/h5-12H,1-4H3;2*1-2H3
InChIKeyYSROXCDJTSWVQT-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl] ethaneperoxoate
CID 150539883
[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy] hypoiodite
CID 118398991
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
1,4-bis[2-(4-methoxyphenyl)propan-2-yl]benzene;bis(tert-butyl morpholine-4-carboxylate)
CID 170603344
1-methanidyloxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;yttrium
CID 59043103
cyclopropane;1-[2-hydroxy-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]ethanone
CID 143878278
ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
CID 159885894
buta-1,3-diene;(Z)-but-2-ene;ethane;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 144595651

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate?
The IUPAC name of ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate (CID 91574061) is ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate.
What is the SMILES notation for ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate?
The canonical SMILES for ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate is CC.CC.COc1ccc(C(C)(C)c2ccc(OOC(C)=O)cc2)cc1.
What is the InChIKey of ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate?
The InChIKey is YSROXCDJTSWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.2C2H6/c1-13(19)21-22-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;2*1-2/h5-12H,1-4H3;2*1-2H3.
What are the key properties of ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate?
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate has a molecular weight of 360.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate is sourced from PubChem (CID 91574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).