2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione

C19H19FO4 — CID 7998728

IUPAC2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(O)=C1[C@@H](c1ccc(F)cc1)C1C(=O)CCCC1=O
InChIInChI=1S/C19H19FO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17-18,23H,1-6H2/t17-/m0/s1
InChIKeyGCHBGAAFISJQAT-KRWDZBQOSA-N
MW330.35 g/mol
LogP3.41
Rot. Bonds3

About 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione

2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione (PubChem CID 7998728) has the molecular formula C19H19FO4 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione
PubChem CID7998728
Molecular FormulaC19H19FO4
Molecular Weight330.35 g/mol
Exact Mass330.13
IUPAC Name2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(O)=C1[C@@H](c1ccc(F)cc1)C1C(=O)CCCC1=O
InChIInChI=1S/C19H19FO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17-18,23H,1-6H2/t17-/m0/s1
InChIKeyGCHBGAAFISJQAT-KRWDZBQOSA-N
XLogP3.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione (CID 7998728) is 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione is O=C1CCCC(O)=C1[C@@H](c1ccc(F)cc1)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione?
The InChIKey is GCHBGAAFISJQAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19FO4/c20-12-9-7-11(8-10-12)17(18-13(21)3-1-4-14(18)22)19-15(23)5-2-6-16(19)24/h7-10,17-18,23H,1-6H2/t17-/m0/s1.
What are the key properties of 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione?
2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione has a molecular weight of 330.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7998728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).