1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol

C17H27FO4 — CID 83923176

IUPAC1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C17H27FO4/c1-4-7-14(19)15(20)9-8-12-10-16(21-5-2)17(22-6-3)11-13(12)18/h10-11,14-15,19-20H,4-9H2,1-3H3
InChIKeyPUAHIRFZSSAXSE-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.08
Rot. Bonds10

About 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol

1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol (PubChem CID 83923176) has the molecular formula C17H27FO4 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
PubChem CID83923176
Molecular FormulaC17H27FO4
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Name1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(OCC)c(OCC)cc1F
InChIInChI=1S/C17H27FO4/c1-4-7-14(19)15(20)9-8-12-10-16(21-5-2)17(22-6-3)11-13(12)18/h10-11,14-15,19-20H,4-9H2,1-3H3
InChIKeyPUAHIRFZSSAXSE-UHFFFAOYSA-N
XLogP3.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-diethoxy-2-fluorophenyl)heptan-4-amine
CID 83923067
1-(2-chloro-4,5-diethoxyphenyl)hexane-3,4-diol
CID 83943792
1,2-diethoxy-4-fluoro-5-hex-3-ynylbenzene
CID 83923131
1-but-3-enyl-4,5-diethoxy-2-fluorobenzene
CID 83923126
1-(5-fluoro-2-propoxyphenyl)heptane-3,4-diol
CID 83944242
5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
CID 83923165
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
CID 83923128
1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
CID 83923629
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol?
The IUPAC name of 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol (CID 83923176) is 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol?
The canonical SMILES for 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1cc(OCC)c(OCC)cc1F.
What is the InChIKey of 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol?
The InChIKey is PUAHIRFZSSAXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO4/c1-4-7-14(19)15(20)9-8-12-10-16(21-5-2)17(22-6-3)11-13(12)18/h10-11,14-15,19-20H,4-9H2,1-3H3.
What are the key properties of 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol?
1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol has a molecular weight of 314.40 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diethoxy-2-fluorophenyl)heptane-3,4-diol is sourced from PubChem (CID 83923176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).