[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate

C21H17FO4 — CID 143339875

IUPAC[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate
SMILESCOc1ccc(OOC(=O)c2ccccc2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C21H17FO4/c1-24-20-12-11-19(25-26-21(23)16-5-3-2-4-6-16)14-17(20)13-15-7-9-18(22)10-8-15/h2-12,14H,13H2,1H3
InChIKeyVHOXMRCVLBAJEF-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.58
Rot. Bonds6

About [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate

[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate (PubChem CID 143339875) has the molecular formula C21H17FO4 and a molecular weight of 352.36 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate
PubChem CID143339875
Molecular FormulaC21H17FO4
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate
SMILESCOc1ccc(OOC(=O)c2ccccc2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C21H17FO4/c1-24-20-12-11-19(25-26-21(23)16-5-3-2-4-6-16)14-17(20)13-15-7-9-18(22)10-8-15/h2-12,14H,13H2,1H3
InChIKeyVHOXMRCVLBAJEF-UHFFFAOYSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate (CID 143339875) is [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate is COc1ccc(OOC(=O)c2ccccc2)cc1Cc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate?
The InChIKey is VHOXMRCVLBAJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4/c1-24-20-12-11-19(25-26-21(23)16-5-3-2-4-6-16)14-17(20)13-15-7-9-18(22)10-8-15/h2-12,14H,13H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate?
[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate has a molecular weight of 352.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate is sourced from PubChem (CID 143339875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).