2-decoxy-1,8-difluoro-7-octylphenanthrene

C32H44F2O — CID 150546120

IUPAC2-decoxy-1,8-difluoro-7-octylphenanthrene
SMILESCCCCCCCCCCOc1ccc2c(ccc3c(F)c(CCCCCCCC)ccc32)c1F
InChIInChI=1S/C32H44F2O/c1-3-5-7-9-11-12-14-16-24-35-30-23-22-27-26-19-18-25(17-15-13-10-8-6-4-2)31(33)28(26)20-21-29(27)32(30)34/h18-23H,3-17,24H2,1-2H3
InChIKeyIGXDWVNVLARIGL-UHFFFAOYSA-N
MW482.70 g/mol
LogP10.69
Rot. Bonds17

About 2-decoxy-1,8-difluoro-7-octylphenanthrene

2-decoxy-1,8-difluoro-7-octylphenanthrene (PubChem CID 150546120) has the molecular formula C32H44F2O and a molecular weight of 482.70 g/mol. Its IUPAC name is 2-decoxy-1,8-difluoro-7-octylphenanthrene.

Molecular Properties

Compound Name2-decoxy-1,8-difluoro-7-octylphenanthrene
PubChem CID150546120
Molecular FormulaC32H44F2O
Molecular Weight482.70 g/mol
Exact Mass482.34
IUPAC Name2-decoxy-1,8-difluoro-7-octylphenanthrene
SMILESCCCCCCCCCCOc1ccc2c(ccc3c(F)c(CCCCCCCC)ccc32)c1F
InChIInChI=1S/C32H44F2O/c1-3-5-7-9-11-12-14-16-24-35-30-23-22-27-26-19-18-25(17-15-13-10-8-6-4-2)31(33)28(26)20-21-29(27)32(30)34/h18-23H,3-17,24H2,1-2H3
InChIKeyIGXDWVNVLARIGL-UHFFFAOYSA-N
XLogP10.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653
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
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
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
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1,8-difluoro-7-octylphenanthrene?
The IUPAC name of 2-decoxy-1,8-difluoro-7-octylphenanthrene (CID 150546120) is 2-decoxy-1,8-difluoro-7-octylphenanthrene.
What is the SMILES notation for 2-decoxy-1,8-difluoro-7-octylphenanthrene?
The canonical SMILES for 2-decoxy-1,8-difluoro-7-octylphenanthrene is CCCCCCCCCCOc1ccc2c(ccc3c(F)c(CCCCCCCC)ccc32)c1F.
What is the InChIKey of 2-decoxy-1,8-difluoro-7-octylphenanthrene?
The InChIKey is IGXDWVNVLARIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2O/c1-3-5-7-9-11-12-14-16-24-35-30-23-22-27-26-19-18-25(17-15-13-10-8-6-4-2)31(33)28(26)20-21-29(27)32(30)34/h18-23H,3-17,24H2,1-2H3.
What are the key properties of 2-decoxy-1,8-difluoro-7-octylphenanthrene?
2-decoxy-1,8-difluoro-7-octylphenanthrene has a molecular weight of 482.70 g/mol, XLogP of 10.69, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-1,8-difluoro-7-octylphenanthrene is sourced from PubChem (CID 150546120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).