7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H23FO4 — CID 78221975

IUPAC7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1cccc(OC2=COC3CC(OCc4ccc(F)cc4)CCC3C2=O)c1
InChIInChI=1S/C23H23FO4/c1-15-3-2-4-19(11-15)28-22-14-27-21-12-18(9-10-20(21)23(22)25)26-13-16-5-7-17(24)8-6-16/h2-8,11,14,18,20-21H,9-10,12-13H2,1H3
InChIKeyWHOXNEQQZNLSOZ-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.71
Rot. Bonds5

About 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78221975) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78221975
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1cccc(OC2=COC3CC(OCc4ccc(F)cc4)CCC3C2=O)c1
InChIInChI=1S/C23H23FO4/c1-15-3-2-4-19(11-15)28-22-14-27-21-12-18(9-10-20(21)23(22)25)26-13-16-5-7-17(24)8-6-16/h2-8,11,14,18,20-21H,9-10,12-13H2,1H3
InChIKeyWHOXNEQQZNLSOZ-UHFFFAOYSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78221975) is 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is Cc1cccc(OC2=COC3CC(OCc4ccc(F)cc4)CCC3C2=O)c1.
What is the InChIKey of 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is WHOXNEQQZNLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO4/c1-15-3-2-4-19(11-15)28-22-14-27-21-12-18(9-10-20(21)23(22)25)26-13-16-5-7-17(24)8-6-16/h2-8,11,14,18,20-21H,9-10,12-13H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 382.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78221975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).