2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene

C33H48F2O2 — CID 21267095

IUPAC2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCCCCCC)c1F
InChIInChI=1S/C33H48F2O2/c1-3-5-7-9-11-13-15-17-25-37-31-23-21-27-26-20-22-30(36-24-16-14-12-10-8-6-4-2)32(34)28(26)18-19-29(27)33(31)35/h20-23H,3-19,24-25H2,1-2H3
InChIKeyXUJKSURCFNSIAU-UHFFFAOYSA-N
MW514.74 g/mol
LogP10.38
Rot. Bonds19

About 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene

2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene (PubChem CID 21267095) has the molecular formula C33H48F2O2 and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
PubChem CID21267095
Molecular FormulaC33H48F2O2
Molecular Weight514.74 g/mol
Exact Mass514.36
IUPAC Name2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCCCCCC)c1F
InChIInChI=1S/C33H48F2O2/c1-3-5-7-9-11-13-15-17-25-37-31-23-21-27-26-20-22-30(36-24-16-14-12-10-8-6-4-2)32(34)28(26)18-19-29(27)33(31)35/h20-23H,3-19,24-25H2,1-2H3
InChIKeyXUJKSURCFNSIAU-UHFFFAOYSA-N
XLogP10.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
7-fluoro-8-heptoxy-3-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57165176
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
7-fluoro-3-heptoxy-8-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57174926
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene?
The IUPAC name of 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene (CID 21267095) is 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene?
The canonical SMILES for 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene is CCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCCCCCC)c1F.
What is the InChIKey of 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene?
The InChIKey is XUJKSURCFNSIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2O2/c1-3-5-7-9-11-13-15-17-25-37-31-23-21-27-26-20-22-30(36-24-16-14-12-10-8-6-4-2)32(34)28(26)18-19-29(27)33(31)35/h20-23H,3-19,24-25H2,1-2H3.
What are the key properties of 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene?
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene has a molecular weight of 514.74 g/mol, XLogP of 10.38, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 21267095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).