2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone

C26H28F2O3 — CID 160701496

IUPAC2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone
SMILESCCC1(C(C)=O)Cc2cc(F)ccc2C1=O.CCC1(C(C)=O)Cc2ccc(F)cc2C1
InChIInChI=1S/C13H13FO2.C13H15FO/c1-3-13(8(2)15)7-9-6-10(14)4-5-11(9)12(13)16;1-3-13(9(2)15)7-10-4-5-12(14)6-11(10)8-13/h4-6H,3,7H2,1-2H3;4-6H,3,7-8H2,1-2H3
InChIKeyRQRDLRGEXFGTCX-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.46
Rot. Bonds4

About 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone

2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone (PubChem CID 160701496) has the molecular formula C26H28F2O3 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone.

Molecular Properties

Compound Name2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone
PubChem CID160701496
Molecular FormulaC26H28F2O3
Molecular Weight426.50 g/mol
Exact Mass426.20
IUPAC Name2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone
SMILESCCC1(C(C)=O)Cc2cc(F)ccc2C1=O.CCC1(C(C)=O)Cc2ccc(F)cc2C1
InChIInChI=1S/C13H13FO2.C13H15FO/c1-3-13(8(2)15)7-9-6-10(14)4-5-11(9)12(13)16;1-3-13(9(2)15)7-10-4-5-12(14)6-11(10)8-13/h4-6H,3,7H2,1-2H3;4-6H,3,7-8H2,1-2H3
InChIKeyRQRDLRGEXFGTCX-UHFFFAOYSA-N
XLogP5.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone with MolForge

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Related Compounds

5-fluoro-2-(3-oxobutyl)-2-propyl-3H-inden-1-one
CID 102386673
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776
(1Z)-1-(5-fluoro-2,3-dihydroinden-1-ylidene)propan-2-one
CID 116532637
2-ethyl-5-fluoro-1,3-dihydroindole-2-carboxylic acid
CID 117193321
3-(aminomethyl)-6-fluoro-3-methyl-4H-isochromen-1-one
CID 165442040
1-ethyl-5-fluoro-2,3-dihydroinden-1-ol
CID 59340428
6-fluoro-3-methyl-3-(methylaminomethyl)-4H-isochromen-1-one
CID 165442209
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
2-(5-fluoro-2-methyl-3H-inden-1-yl)acetic acid
CID 149279625
6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
CID 165441892
1-benzyl-4-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)imidazole
CID 11961664
(1-ethylcyclopentyl)-(4-fluoro-2-methylphenyl)methanone
CID 114970764

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone?
The IUPAC name of 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone (CID 160701496) is 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone.
What is the SMILES notation for 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone?
The canonical SMILES for 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone is CCC1(C(C)=O)Cc2cc(F)ccc2C1=O.CCC1(C(C)=O)Cc2ccc(F)cc2C1.
What is the InChIKey of 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone?
The InChIKey is RQRDLRGEXFGTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2.C13H15FO/c1-3-13(8(2)15)7-9-6-10(14)4-5-11(9)12(13)16;1-3-13(9(2)15)7-10-4-5-12(14)6-11(10)8-13/h4-6H,3,7H2,1-2H3;4-6H,3,7-8H2,1-2H3.
What are the key properties of 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone?
2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone has a molecular weight of 426.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-ethyl-5-fluoro-3H-inden-1-one;1-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)ethanone is sourced from PubChem (CID 160701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).