heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate

C33H40F2O3 — CID 19793042

IUPACheptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate
SMILESCCCCCCCOOC(=O)c1ccc(-c2ccccc2F)c(-c2ccc(CCCCCCC)cc2F)c1
InChIInChI=1S/C33H40F2O3/c1-3-5-7-9-11-15-25-18-20-29(32(35)23-25)30-24-26(33(36)38-37-22-14-10-8-6-4-2)19-21-27(30)28-16-12-13-17-31(28)34/h12-13,16-21,23-24H,3-11,14-15,22H2,1-2H3
InChIKeyBTQVXWBPWTUADN-UHFFFAOYSA-N
MW522.68 g/mol
LogP9.87
Rot. Bonds16

About heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate

heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate (PubChem CID 19793042) has the molecular formula C33H40F2O3 and a molecular weight of 522.68 g/mol. Its IUPAC name is heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate.

Molecular Properties

Compound Nameheptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate
PubChem CID19793042
Molecular FormulaC33H40F2O3
Molecular Weight522.68 g/mol
Exact Mass522.29
IUPAC Nameheptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate
SMILESCCCCCCCOOC(=O)c1ccc(-c2ccccc2F)c(-c2ccc(CCCCCCC)cc2F)c1
InChIInChI=1S/C33H40F2O3/c1-3-5-7-9-11-15-25-18-20-29(32(35)23-25)30-24-26(33(36)38-37-22-14-10-8-6-4-2)19-21-27(30)28-16-12-13-17-31(28)34/h12-13,16-21,23-24H,3-11,14-15,22H2,1-2H3
InChIKeyBTQVXWBPWTUADN-UHFFFAOYSA-N
XLogP9.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 59.87
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

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Fluorobexarotene
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Frequently Asked Questions

What is the IUPAC name of heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate?
The IUPAC name of heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate (CID 19793042) is heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate.
What is the SMILES notation for heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate?
The canonical SMILES for heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate is CCCCCCCOOC(=O)c1ccc(-c2ccccc2F)c(-c2ccc(CCCCCCC)cc2F)c1.
What is the InChIKey of heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate?
The InChIKey is BTQVXWBPWTUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O3/c1-3-5-7-9-11-15-25-18-20-29(32(35)23-25)30-24-26(33(36)38-37-22-14-10-8-6-4-2)19-21-27(30)28-16-12-13-17-31(28)34/h12-13,16-21,23-24H,3-11,14-15,22H2,1-2H3.
What are the key properties of heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate?
heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate has a molecular weight of 522.68 g/mol, XLogP of 9.87, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(2-fluoro-4-heptylphenyl)-4-(2-fluorophenyl)benzenecarboperoxoate is sourced from PubChem (CID 19793042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).