octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate

C26H32FNO3 — CID 23220802

IUPACoctyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(C(C#N)C(C)C)c1F
InChIInChI=1S/C26H32FNO3/c1-4-5-6-7-8-12-17-30-31-26(29)22-16-15-21(20-13-10-9-11-14-20)24(25(22)27)23(18-28)19(2)3/h9-11,13-16,19,23H,4-8,12,17H2,1-3H3
InChIKeySHWLJVVRCJDAHW-UHFFFAOYSA-N
MW425.54 g/mol
LogP7.20
Rot. Bonds12

About octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate

octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate (PubChem CID 23220802) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate
PubChem CID23220802
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Nameoctyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(C(C#N)C(C)C)c1F
InChIInChI=1S/C26H32FNO3/c1-4-5-6-7-8-12-17-30-31-26(29)22-16-15-21(20-13-10-9-11-14-20)24(25(22)27)23(18-28)19(2)3/h9-11,13-16,19,23H,4-8,12,17H2,1-3H3
InChIKeySHWLJVVRCJDAHW-UHFFFAOYSA-N
XLogP7.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 57.20
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'}

Analyze octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
octyl 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 57200249
1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
CID 14512162
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
[(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
cerium;pentyl benzenecarboperoxoate
CID 159802548
(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
CID 14512170
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599

Frequently Asked Questions

What is the IUPAC name of octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The IUPAC name of octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate (CID 23220802) is octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The canonical SMILES for octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate is CCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(C(C#N)C(C)C)c1F.
What is the InChIKey of octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
The InChIKey is SHWLJVVRCJDAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-4-5-6-7-8-12-17-30-31-26(29)22-16-15-21(20-13-10-9-11-14-20)24(25(22)27)23(18-28)19(2)3/h9-11,13-16,19,23H,4-8,12,17H2,1-3H3.
What are the key properties of octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate?
octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate has a molecular weight of 425.54 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(1-cyano-2-methylpropyl)-2-fluoro-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 23220802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).