3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C18H21FO3 — CID 78206139

IUPAC3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)OC1CCC2C(=O)C(c3ccc(F)cc3)=COC2C1
InChIInChI=1S/C18H21FO3/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3
InChIKeyJFGIUPRDNHAUPJ-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.73
Rot. Bonds3

About 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78206139) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78206139
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)OC1CCC2C(=O)C(c3ccc(F)cc3)=COC2C1
InChIInChI=1S/C18H21FO3/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3
InChIKeyJFGIUPRDNHAUPJ-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78206139) is 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC(C)OC1CCC2C(=O)C(c3ccc(F)cc3)=COC2C1.
What is the InChIKey of 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is JFGIUPRDNHAUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 304.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78206139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).