1-fluoro-2-heptoxy-7-octoxyphenanthrene

C29H39FO2 — CID 21267320

IUPAC1-fluoro-2-heptoxy-7-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCC)ccc32)c1
InChIInChI=1S/C29H39FO2/c1-3-5-7-9-11-12-20-31-24-15-17-25-23(22-24)14-16-27-26(25)18-19-28(29(27)30)32-21-13-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3
InChIKeyDRRMVKUMXASRBU-UHFFFAOYSA-N
MW438.63 g/mol
LogP9.22
Rot. Bonds15

About 1-fluoro-2-heptoxy-7-octoxyphenanthrene

1-fluoro-2-heptoxy-7-octoxyphenanthrene (PubChem CID 21267320) has the molecular formula C29H39FO2 and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-fluoro-2-heptoxy-7-octoxyphenanthrene.

Molecular Properties

Compound Name1-fluoro-2-heptoxy-7-octoxyphenanthrene
PubChem CID21267320
Molecular FormulaC29H39FO2
Molecular Weight438.63 g/mol
Exact Mass438.29
IUPAC Name1-fluoro-2-heptoxy-7-octoxyphenanthrene
SMILESCCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCC)ccc32)c1
InChIInChI=1S/C29H39FO2/c1-3-5-7-9-11-12-20-31-24-15-17-25-23(22-24)14-16-27-26(25)18-19-28(29(27)30)32-21-13-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3
InChIKeyDRRMVKUMXASRBU-UHFFFAOYSA-N
XLogP9.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 59.22
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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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-butoxy-7-fluorophenanthrene
CID 18377931
2-decylperoxy-1,8-difluoro-7-octoxyphenanthrene
CID 139679653
2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
1,6-dipentoxynaphthalene
CID 22144299
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
7-bromo-9-fluoro-2-octoxyphenanthrene
CID 22112584

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-heptoxy-7-octoxyphenanthrene?
The IUPAC name of 1-fluoro-2-heptoxy-7-octoxyphenanthrene (CID 21267320) is 1-fluoro-2-heptoxy-7-octoxyphenanthrene.
What is the SMILES notation for 1-fluoro-2-heptoxy-7-octoxyphenanthrene?
The canonical SMILES for 1-fluoro-2-heptoxy-7-octoxyphenanthrene is CCCCCCCCOc1ccc2c(ccc3c(F)c(OCCCCCCC)ccc32)c1.
What is the InChIKey of 1-fluoro-2-heptoxy-7-octoxyphenanthrene?
The InChIKey is DRRMVKUMXASRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FO2/c1-3-5-7-9-11-12-20-31-24-15-17-25-23(22-24)14-16-27-26(25)18-19-28(29(27)30)32-21-13-10-8-6-4-2/h14-19,22H,3-13,20-21H2,1-2H3.
What are the key properties of 1-fluoro-2-heptoxy-7-octoxyphenanthrene?
1-fluoro-2-heptoxy-7-octoxyphenanthrene has a molecular weight of 438.63 g/mol, XLogP of 9.22, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-heptoxy-7-octoxyphenanthrene is sourced from PubChem (CID 21267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).