octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate

C35H43F3O3 — CID 19793047

IUPACoctyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2cccc(F)c2F)c(-c2ccc(CCCCCCCC)cc2F)c1
InChIInChI=1S/C35H43F3O3/c1-3-5-7-9-11-13-16-26-19-21-29(33(37)24-26)31-25-27(35(39)41-40-23-14-12-10-8-6-4-2)20-22-28(31)30-17-15-18-32(36)34(30)38/h15,17-22,24-25H,3-14,16,23H2,1-2H3
InChIKeyPHWANTCBWBELMB-UHFFFAOYSA-N
MW568.72 g/mol
LogP10.79
Rot. Bonds18

About octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate

octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate (PubChem CID 19793047) has the molecular formula C35H43F3O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate.

Molecular Properties

Compound Nameoctyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate
PubChem CID19793047
Molecular FormulaC35H43F3O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Nameoctyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2cccc(F)c2F)c(-c2ccc(CCCCCCCC)cc2F)c1
InChIInChI=1S/C35H43F3O3/c1-3-5-7-9-11-13-16-26-19-21-29(33(37)24-26)31-25-27(35(39)41-40-23-14-12-10-8-6-4-2)20-22-28(31)30-17-15-18-32(36)34(30)38/h15,17-22,24-25H,3-14,16,23H2,1-2H3
InChIKeyPHWANTCBWBELMB-UHFFFAOYSA-N
XLogP10.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.79
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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CID 9875424
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CID 6437076
4-[(E)-2-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 10022432
Fluorobexarotene
CID 25195496
4-[4-Methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 44275375
4-[2-Methyl-1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 9864474
4-[(5,6-Dihydro-5,5-dimethyl-8-(4-trifluoromethylphenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 9911419
4-[1-(5,5,8,8-Tetramethyl-3-propyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9999621
4-[1-Methyl-1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethyl]-benzoic acid
CID 10021705
rac-4-[(1E)-3-(7,8-Dihydro-8,8-dimethyl-5-p-tolylnaphthalen-2-yl)-3-hydroxy-prop-1-en-1-yl]-benzoic Acid
CID 10342313
4-[8-(4-Fluoro-phenyl)-5,5-dimethyl-5,6-dihydro-naphthalen-2-ylethynyl]-benzoic acid
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Frequently Asked Questions

What is the IUPAC name of octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate?
The IUPAC name of octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate (CID 19793047) is octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate.
What is the SMILES notation for octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate?
The canonical SMILES for octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate is CCCCCCCCOOC(=O)c1ccc(-c2cccc(F)c2F)c(-c2ccc(CCCCCCCC)cc2F)c1.
What is the InChIKey of octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate?
The InChIKey is PHWANTCBWBELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O3/c1-3-5-7-9-11-13-16-26-19-21-29(33(37)24-26)31-25-27(35(39)41-40-23-14-12-10-8-6-4-2)20-22-28(31)30-17-15-18-32(36)34(30)38/h15,17-22,24-25H,3-14,16,23H2,1-2H3.
What are the key properties of octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate?
octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate has a molecular weight of 568.72 g/mol, XLogP of 10.79, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(2,3-difluorophenyl)-3-(2-fluoro-4-octylphenyl)benzenecarboperoxoate is sourced from PubChem (CID 19793047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).