6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C24H25FO3 — CID 78257790

IUPAC6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OCc1ccccc1
InChIInChI=1S/C24H25FO3/c1-2-17-12-20-23(13-22(17)27-14-16-6-4-3-5-7-16)28-15-21(24(20)26)18-8-10-19(25)11-9-18/h3-11,15,17,20,22-23H,2,12-14H2,1H3
InChIKeyXLKCXMWAONEXAC-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.16
Rot. Bonds5

About 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78257790) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78257790
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OCc1ccccc1
InChIInChI=1S/C24H25FO3/c1-2-17-12-20-23(13-22(17)27-14-16-6-4-3-5-7-16)28-15-21(24(20)26)18-8-10-19(25)11-9-18/h3-11,15,17,20,22-23H,2,12-14H2,1H3
InChIKeyXLKCXMWAONEXAC-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78257790) is 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CCC1CC2C(=O)C(c3ccc(F)cc3)=COC2CC1OCc1ccccc1.
What is the InChIKey of 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is XLKCXMWAONEXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-2-17-12-20-23(13-22(17)27-14-16-6-4-3-5-7-16)28-15-21(24(20)26)18-8-10-19(25)11-9-18/h3-11,15,17,20,22-23H,2,12-14H2,1H3.
What are the key properties of 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 380.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-fluorophenyl)-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78257790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).