9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C19H17FO3 — CID 2288515

IUPAC9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17FO3/c20-12-5-1-4-11(10-12)17-18-13(21)6-2-8-15(18)23-16-9-3-7-14(22)19(16)17/h1,4-5,10,17H,2-3,6-9H2
InChIKeyFVIGCDUZVGXOGK-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.95
Rot. Bonds1

About 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 2288515) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID2288515
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Name9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17FO3/c20-12-5-1-4-11(10-12)17-18-13(21)6-2-8-15(18)23-16-9-3-7-14(22)19(16)17/h1,4-5,10,17H,2-3,6-9H2
InChIKeyFVIGCDUZVGXOGK-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 2288515) is 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1cccc(F)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is FVIGCDUZVGXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3/c20-12-5-1-4-11(10-12)17-18-13(21)6-2-8-15(18)23-16-9-3-7-14(22)19(16)17/h1,4-5,10,17H,2-3,6-9H2.
What are the key properties of 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 312.34 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 2288515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).