3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione

C20H17FO3 — CID 132550831

IUPAC3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H]1OC(c2cccc(F)c2)=Cc2ccccc21
InChIInChI=1S/C20H17FO3/c1-12(22)19(13(2)23)20-17-9-4-3-6-14(17)11-18(24-20)15-7-5-8-16(21)10-15/h3-11,19-20H,1-2H3/t20-/m1/s1
InChIKeyUGDHEMGHINQIFY-HXUWFJFHSA-N
MW324.35 g/mol
LogP4.19
Rot. Bonds4

About 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione

3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione (PubChem CID 132550831) has the molecular formula C20H17FO3 and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione
PubChem CID132550831
Molecular FormulaC20H17FO3
Molecular Weight324.35 g/mol
Exact Mass324.12
IUPAC Name3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H]1OC(c2cccc(F)c2)=Cc2ccccc21
InChIInChI=1S/C20H17FO3/c1-12(22)19(13(2)23)20-17-9-4-3-6-14(17)11-18(24-20)15-7-5-8-16(21)10-15/h3-11,19-20H,1-2H3/t20-/m1/s1
InChIKeyUGDHEMGHINQIFY-HXUWFJFHSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-fluorophenyl)-1H-isochromen-1-yl]-1-phenylpropan-2-one
CID 132550833
(1R)-3-(4-fluorophenyl)-1-methyl-1H-isochromene
CID 134968599
(1R)-6-fluoro-1-methyl-3-(4-methylphenyl)-1H-isochromene
CID 134968652
2-[2-(3-fluorophenyl)phenyl]propanoic acid
CID 19601785
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
CID 92651914
2-(3-fluorophenyl)-N-hydroxybenzamide
CID 1393554
2-(3-fluorophenyl)-5-propan-2-yl-1H-imidazole-4-carboxylic acid
CID 43445116
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
2-(3-fluorophenyl)benzoate
CID 7022495
2-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]propanoic acid
CID 116975230
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione?
The IUPAC name of 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione (CID 132550831) is 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione?
The canonical SMILES for 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H]1OC(c2cccc(F)c2)=Cc2ccccc21.
What is the InChIKey of 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione?
The InChIKey is UGDHEMGHINQIFY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17FO3/c1-12(22)19(13(2)23)20-17-9-4-3-6-14(17)11-18(24-20)15-7-5-8-16(21)10-15/h3-11,19-20H,1-2H3/t20-/m1/s1.
What are the key properties of 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione?
3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione has a molecular weight of 324.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-(3-fluorophenyl)-1H-isochromen-1-yl]pentane-2,4-dione is sourced from PubChem (CID 132550831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).