2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene

C32H44F2O3 — CID 139679653

IUPAC2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
SMILESCCCCCCCCCCOOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F
InChIInChI=1S/C32H44F2O3/c1-3-5-7-9-11-12-14-16-24-36-37-30-22-20-26-25-19-21-29(35-23-15-13-10-8-6-4-2)31(33)27(25)17-18-28(26)32(30)34/h17-22H,3-16,23-24H2,1-2H3
InChIKeyGLLOBTCVCPMMHG-UHFFFAOYSA-N
MW514.70 g/mol
LogP10.46
Rot. Bonds19

About 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene

2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene (PubChem CID 139679653) has the molecular formula C32H44F2O3 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene.

Molecular Properties

Compound Name2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
PubChem CID139679653
Molecular FormulaC32H44F2O3
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
SMILESCCCCCCCCCCOOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F
InChIInChI=1S/C32H44F2O3/c1-3-5-7-9-11-12-14-16-24-36-37-30-22-20-26-25-19-21-29(35-23-15-13-10-8-6-4-2)31(33)27(25)17-18-28(26)32(30)34/h17-22H,3-16,23-24H2,1-2H3
InChIKeyGLLOBTCVCPMMHG-UHFFFAOYSA-N
XLogP10.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 510.46
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885
1-fluoro-2-heptoxy-7-octoxyphenanthrene
CID 21267320
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1-dodecoxy-2,3-difluorobenzene
CID 15854521
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559

Frequently Asked Questions

What is the IUPAC name of 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene?
The IUPAC name of 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene (CID 139679653) is 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene.
What is the SMILES notation for 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene?
The canonical SMILES for 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene is CCCCCCCCCCOOc1ccc2c(ccc3c(F)c(OCCCCCCCC)ccc32)c1F.
What is the InChIKey of 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene?
The InChIKey is GLLOBTCVCPMMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2O3/c1-3-5-7-9-11-12-14-16-24-36-37-30-22-20-26-25-19-21-29(35-23-15-13-10-8-6-4-2)31(33)27(25)17-18-28(26)32(30)34/h17-22H,3-16,23-24H2,1-2H3.
What are the key properties of 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene?
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene has a molecular weight of 514.70 g/mol, XLogP of 10.46, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene is sourced from PubChem (CID 139679653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).