1-fluoro-7-hexoxy-2-octoxyphenanthrene

C28H37FO2 — CID 21267277

IUPAC1-fluoro-7-hexoxy-2-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(ccc3cc(OCCCCCC)ccc32)c1F
InChIInChI=1S/C28H37FO2/c1-3-5-7-9-10-12-20-31-27-18-17-25-24-16-14-23(30-19-11-8-6-4-2)21-22(24)13-15-26(25)28(27)29/h13-18,21H,3-12,19-20H2,1-2H3
InChIKeyRHLAGTBFCQMXLZ-UHFFFAOYSA-N
MW424.60 g/mol
LogP8.83
Rot. Bonds14

About 1-fluoro-7-hexoxy-2-octoxyphenanthrene

1-fluoro-7-hexoxy-2-octoxyphenanthrene (PubChem CID 21267277) has the molecular formula C28H37FO2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 1-fluoro-7-hexoxy-2-octoxyphenanthrene.

Molecular Properties

Compound Name1-fluoro-7-hexoxy-2-octoxyphenanthrene
PubChem CID21267277
Molecular FormulaC28H37FO2
Molecular Weight424.60 g/mol
Exact Mass424.28
IUPAC Name1-fluoro-7-hexoxy-2-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(ccc3cc(OCCCCCC)ccc32)c1F
InChIInChI=1S/C28H37FO2/c1-3-5-7-9-10-12-20-31-27-18-17-25-24-16-14-23(30-19-11-8-6-4-2)21-22(24)13-15-26(25)28(27)29/h13-18,21H,3-12,19-20H2,1-2H3
InChIKeyRHLAGTBFCQMXLZ-UHFFFAOYSA-N
XLogP8.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-hexoxy-2-octoxyphenanthrene?
The IUPAC name of 1-fluoro-7-hexoxy-2-octoxyphenanthrene (CID 21267277) is 1-fluoro-7-hexoxy-2-octoxyphenanthrene.
What is the SMILES notation for 1-fluoro-7-hexoxy-2-octoxyphenanthrene?
The canonical SMILES for 1-fluoro-7-hexoxy-2-octoxyphenanthrene is CCCCCCCCOc1ccc2c(ccc3cc(OCCCCCC)ccc32)c1F.
What is the InChIKey of 1-fluoro-7-hexoxy-2-octoxyphenanthrene?
The InChIKey is RHLAGTBFCQMXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FO2/c1-3-5-7-9-10-12-20-31-27-18-17-25-24-16-14-23(30-19-11-8-6-4-2)21-22(24)13-15-26(25)28(27)29/h13-18,21H,3-12,19-20H2,1-2H3.
What are the key properties of 1-fluoro-7-hexoxy-2-octoxyphenanthrene?
1-fluoro-7-hexoxy-2-octoxyphenanthrene has a molecular weight of 424.60 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-hexoxy-2-octoxyphenanthrene is sourced from PubChem (CID 21267277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).