octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate

C39H52F2O3 — CID 57220249

IUPACoctyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCc1ccc(-c2c(-c3ccccc3)ccc(C(=O)OOCCCCCCCC)c2F)cc1F
InChIInChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-18-24-32-25-26-33(30-36(32)40)37-34(31-22-19-17-20-23-31)27-28-35(38(37)41)39(42)44-43-29-21-16-10-8-6-4-2/h17,19-20,22-23,25-28,30H,3-16,18,21,24,29H2,1-2H3
InChIKeyMAOBFQRXGDFBIA-UHFFFAOYSA-N
MW606.84 g/mol
LogP12.21
Rot. Bonds22

About octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate

octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate (PubChem CID 57220249) has the molecular formula C39H52F2O3 and a molecular weight of 606.84 g/mol. Its IUPAC name is octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
PubChem CID57220249
Molecular FormulaC39H52F2O3
Molecular Weight606.84 g/mol
Exact Mass606.39
IUPAC Nameoctyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCCCCCc1ccc(-c2c(-c3ccccc3)ccc(C(=O)OOCCCCCCCC)c2F)cc1F
InChIInChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-18-24-32-25-26-33(30-36(32)40)37-34(31-22-19-17-20-23-31)27-28-35(38(37)41)39(42)44-43-29-21-16-10-8-6-4-2/h17,19-20,22-23,25-28,30H,3-16,18,21,24,29H2,1-2H3
InChIKeyMAOBFQRXGDFBIA-UHFFFAOYSA-N
XLogP12.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
CID 57289455
octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 57200249
octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 23220802
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
3-dodecyl-4-phenylbenzoic acid
CID 19933758
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
5-dodecoxy-2-phenylbenzoic acid
CID 23289015

Frequently Asked Questions

What is the IUPAC name of octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The IUPAC name of octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate (CID 57220249) is octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The canonical SMILES for octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate is CCCCCCCCCCCCc1ccc(-c2c(-c3ccccc3)ccc(C(=O)OOCCCCCCCC)c2F)cc1F.
What is the InChIKey of octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The InChIKey is MAOBFQRXGDFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-18-24-32-25-26-33(30-36(32)40)37-34(31-22-19-17-20-23-31)27-28-35(38(37)41)39(42)44-43-29-21-16-10-8-6-4-2/h17,19-20,22-23,25-28,30H,3-16,18,21,24,29H2,1-2H3.
What are the key properties of octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate has a molecular weight of 606.84 g/mol, XLogP of 12.21, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(4-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 57220249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).