2-(4-decoxy-2-fluorophenyl)dodecan-5-ol

C28H49FO2 — CID 173372389

IUPAC2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
SMILESCCCCCCCCCCOc1ccc(C(C)CCC(O)CCCCCCC)c(F)c1
InChIInChI=1S/C28H49FO2/c1-4-6-8-10-11-12-14-16-22-31-26-20-21-27(28(29)23-26)24(3)18-19-25(30)17-15-13-9-7-5-2/h20-21,23-25,30H,4-19,22H2,1-3H3
InChIKeyLJBJMNATTOLNNH-UHFFFAOYSA-N
MW436.70 g/mol
LogP8.95
Rot. Bonds20

About 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol

2-(4-decoxy-2-fluorophenyl)dodecan-5-ol (PubChem CID 173372389) has the molecular formula C28H49FO2 and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol.

Molecular Properties

Compound Name2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
PubChem CID173372389
Molecular FormulaC28H49FO2
Molecular Weight436.70 g/mol
Exact Mass436.37
IUPAC Name2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
SMILESCCCCCCCCCCOc1ccc(C(C)CCC(O)CCCCCCC)c(F)c1
InChIInChI=1S/C28H49FO2/c1-4-6-8-10-11-12-14-16-22-31-26-20-21-27(28(29)23-26)24(3)18-19-25(30)17-15-13-9-7-5-2/h20-21,23-25,30H,4-19,22H2,1-3H3
InChIKeyLJBJMNATTOLNNH-UHFFFAOYSA-N
XLogP8.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 107718481
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CID 165352076
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2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
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CID 23005431
1-[4-(3-ethoxypropoxy)-2-fluorophenyl]ethanol
CID 107719818
1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
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1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
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CID 107719914

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol?
The IUPAC name of 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol (CID 173372389) is 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol.
What is the SMILES notation for 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol?
The canonical SMILES for 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol is CCCCCCCCCCOc1ccc(C(C)CCC(O)CCCCCCC)c(F)c1.
What is the InChIKey of 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol?
The InChIKey is LJBJMNATTOLNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49FO2/c1-4-6-8-10-11-12-14-16-22-31-26-20-21-27(28(29)23-26)24(3)18-19-25(30)17-15-13-9-7-5-2/h20-21,23-25,30H,4-19,22H2,1-3H3.
What are the key properties of 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol?
2-(4-decoxy-2-fluorophenyl)dodecan-5-ol has a molecular weight of 436.70 g/mol, XLogP of 8.95, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxy-2-fluorophenyl)dodecan-5-ol is sourced from PubChem (CID 173372389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).