octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate

C33H40F2O4 — CID 57289455

IUPACoctyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCCCCCC)c(F)c2)c1F
InChIInChI=1S/C33H40F2O4/c1-3-5-7-9-10-15-23-38-39-33(36)28-20-19-27(25-16-12-11-13-17-25)31(32(28)35)26-18-21-30(29(34)24-26)37-22-14-8-6-4-2/h11-13,16-21,24H,3-10,14-15,22-23H2,1-2H3
InChIKeyNUHRITLPEIDPMQ-UHFFFAOYSA-N
MW538.68 g/mol
LogP9.71
Rot. Bonds17

About octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate

octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate (PubChem CID 57289455) has the molecular formula C33H40F2O4 and a molecular weight of 538.68 g/mol. Its IUPAC name is octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Nameoctyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
PubChem CID57289455
Molecular FormulaC33H40F2O4
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Nameoctyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCCCCCC)c(F)c2)c1F
InChIInChI=1S/C33H40F2O4/c1-3-5-7-9-10-15-23-38-39-33(36)28-20-19-27(25-16-12-11-13-17-25)31(32(28)35)26-18-21-30(29(34)24-26)37-22-14-8-6-4-2/h11-13,16-21,24H,3-10,14-15,22-23H2,1-2H3
InChIKeyNUHRITLPEIDPMQ-UHFFFAOYSA-N
XLogP9.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 59.71
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 3-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-phenylbenzenecarboperoxoate
CID 57200249
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
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
CID 58671908
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601

Frequently Asked Questions

What is the IUPAC name of octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate?
The IUPAC name of octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate (CID 57289455) is octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate?
The canonical SMILES for octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate is CCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(OCCCCCC)c(F)c2)c1F.
What is the InChIKey of octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate?
The InChIKey is NUHRITLPEIDPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O4/c1-3-5-7-9-10-15-23-38-39-33(36)28-20-19-27(25-16-12-11-13-17-25)31(32(28)35)26-18-21-30(29(34)24-26)37-22-14-8-6-4-2/h11-13,16-21,24H,3-10,14-15,22-23H2,1-2H3.
What are the key properties of octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate?
octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate has a molecular weight of 538.68 g/mol, XLogP of 9.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 57289455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).