3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C16H17FO4 — CID 78208129

IUPAC3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(F)cc3)=COC2C1
InChIInChI=1S/C16H17FO4/c1-19-12-6-7-13-14(8-12)20-9-15(16(13)18)21-11-4-2-10(17)3-5-11/h2-5,9,12-14H,6-8H2,1H3
InChIKeyDVSYLPVXKJNLPP-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78208129) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78208129
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Name3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(Oc3ccc(F)cc3)=COC2C1
InChIInChI=1S/C16H17FO4/c1-19-12-6-7-13-14(8-12)20-9-15(16(13)18)21-11-4-2-10(17)3-5-11/h2-5,9,12-14H,6-8H2,1H3
InChIKeyDVSYLPVXKJNLPP-UHFFFAOYSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78208129) is 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(Oc3ccc(F)cc3)=COC2C1.
What is the InChIKey of 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is DVSYLPVXKJNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4/c1-19-12-6-7-13-14(8-12)20-9-15(16(13)18)21-11-4-2-10(17)3-5-11/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 292.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-7-methoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78208129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).