5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol

C15H23FO4 — CID 83922798

IUPAC5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C15H23FO4/c1-5-10(6-13(18)9(2)17)11-7-14(19-3)15(20-4)8-12(11)16/h7-10,13,17-18H,5-6H2,1-4H3
InChIKeyBATTYMPPALGJQE-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.47
Rot. Bonds7

About 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol

5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol (PubChem CID 83922798) has the molecular formula C15H23FO4 and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol
PubChem CID83922798
Molecular FormulaC15H23FO4
Molecular Weight286.34 g/mol
Exact Mass286.16
IUPAC Name5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C15H23FO4/c1-5-10(6-13(18)9(2)17)11-7-14(19-3)15(20-4)8-12(11)16/h7-10,13,17-18H,5-6H2,1-4H3
InChIKeyBATTYMPPALGJQE-UHFFFAOYSA-N
XLogP2.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
CID 83933935
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
2-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 62867105
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859181
1-(2-fluoro-4,5-dimethoxyphenyl)heptan-1-ol
CID 114753416
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 62865865
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
5-amino-5-(2-fluoro-4,5-dimethoxyphenyl)-3-methylpentanamide
CID 62942200
5-(3-methoxyphenyl)heptane-2,3-diol
CID 83928989
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpropan-1-amine
CID 62865686

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol?
The IUPAC name of 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol (CID 83922798) is 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol is CCC(CC(O)C(C)O)c1cc(OC)c(OC)cc1F.
What is the InChIKey of 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol?
The InChIKey is BATTYMPPALGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO4/c1-5-10(6-13(18)9(2)17)11-7-14(19-3)15(20-4)8-12(11)16/h7-10,13,17-18H,5-6H2,1-4H3.
What are the key properties of 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol?
5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol has a molecular weight of 286.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol is sourced from PubChem (CID 83922798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).