1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene

C26H34F2O2 — CID 21267371

IUPAC1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCC)c1F
InChIInChI=1S/C26H34F2O2/c1-3-5-7-8-10-18-30-24-16-14-20-19-13-15-23(29-17-9-6-4-2)25(27)21(19)11-12-22(20)26(24)28/h13-16H,3-12,17-18H2,1-2H3
InChIKeyOKBQHROBYNCUNF-UHFFFAOYSA-N
MW416.55 g/mol
LogP7.65
Rot. Bonds12

About 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene

1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene (PubChem CID 21267371) has the molecular formula C26H34F2O2 and a molecular weight of 416.55 g/mol. Its IUPAC name is 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
PubChem CID21267371
Molecular FormulaC26H34F2O2
Molecular Weight416.55 g/mol
Exact Mass416.25
IUPAC Name1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCC)c1F
InChIInChI=1S/C26H34F2O2/c1-3-5-7-8-10-18-30-24-16-14-20-19-13-15-23(29-17-9-6-4-2)25(27)21(19)11-12-22(20)26(24)28/h13-16H,3-12,17-18H2,1-2H3
InChIKeyOKBQHROBYNCUNF-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.65
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
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095
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 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene?
The IUPAC name of 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene (CID 21267371) is 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene?
The canonical SMILES for 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene is CCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCCC)c1F.
What is the InChIKey of 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene?
The InChIKey is OKBQHROBYNCUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O2/c1-3-5-7-8-10-18-30-24-16-14-20-19-13-15-23(29-17-9-6-4-2)25(27)21(19)11-12-22(20)26(24)28/h13-16H,3-12,17-18H2,1-2H3.
What are the key properties of 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene?
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene has a molecular weight of 416.55 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 21267371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).