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

C29H32F2O4 — CID 57200249

IUPACoctyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCC)c(F)c2)c1F
InChIInChI=1S/C29H32F2O4/c1-3-5-6-7-8-12-19-34-35-29(32)24-17-16-23(21-13-10-9-11-14-21)27(28(24)31)22-15-18-26(33-4-2)25(30)20-22/h9-11,13-18,20H,3-8,12,19H2,1-2H3
InChIKeyBUQNCPMLOMSICT-UHFFFAOYSA-N
MW482.57 g/mol
LogP8.15
Rot. Bonds13

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

octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate (PubChem CID 57200249) has the molecular formula C29H32F2O4 and a molecular weight of 482.57 g/mol. Its IUPAC name is octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
PubChem CID57200249
Molecular FormulaC29H32F2O4
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Nameoctyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCC)c(F)c2)c1F
InChIInChI=1S/C29H32F2O4/c1-3-5-6-7-8-12-19-34-35-29(32)24-17-16-23(21-13-10-9-11-14-21)27(28(24)31)22-15-18-26(33-4-2)25(30)20-22/h9-11,13-18,20H,3-8,12,19H2,1-2H3
InChIKeyBUQNCPMLOMSICT-UHFFFAOYSA-N
XLogP8.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecyl-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 57220249
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 23220802
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid
CID 67899443
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371

Frequently Asked Questions

What is the IUPAC name of octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The IUPAC name of octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate (CID 57200249) is octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The canonical SMILES for octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate is CCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCC)c(F)c2)c1F.
What is the InChIKey of octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The InChIKey is BUQNCPMLOMSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O4/c1-3-5-6-7-8-12-19-34-35-29(32)24-17-16-23(21-13-10-9-11-14-21)27(28(24)31)22-15-18-26(33-4-2)25(30)20-22/h9-11,13-18,20H,3-8,12,19H2,1-2H3.
What are the key properties of octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate has a molecular weight of 482.57 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 57200249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).