1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone

C20H15FO2 — CID 157391831

IUPAC1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone
SMILESCC(=O)c1c2cccccc-2c(C(C)=O)c1-c1ccccc1F
InChIInChI=1S/C20H15FO2/c1-12(22)18-14-8-4-3-5-9-15(14)19(13(2)23)20(18)16-10-6-7-11-17(16)21/h3-11H,1-2H3
InChIKeyBUAYQKRPPCZRBZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP5.00
Rot. Bonds3

About 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone

1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone (PubChem CID 157391831) has the molecular formula C20H15FO2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone
PubChem CID157391831
Molecular FormulaC20H15FO2
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone
SMILESCC(=O)c1c2cccccc-2c(C(C)=O)c1-c1ccccc1F
InChIInChI=1S/C20H15FO2/c1-12(22)18-14-8-4-3-5-9-15(14)19(13(2)23)20(18)16-10-6-7-11-17(16)21/h3-11H,1-2H3
InChIKeyBUAYQKRPPCZRBZ-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-fluorophenyl)-1H-indol-3-yl]ethanone
CID 13381171
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1-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
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1-[2-fluoro-6-(4-fluorophenyl)phenyl]ethanone
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2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
1-[5-fluoro-2-(2-fluorophenyl)phenyl]ethanone
CID 22482354
2,6-difluoro-4-(2-fluorophenyl)benzoic acid
CID 46312128
4-(2-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 82472519
9,10-bis(2-fluorophenyl)anthracene
CID 101446406
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
1-[2-fluoro-6-(3-methylphenyl)phenyl]ethanone
CID 175686721

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone (CID 157391831) is 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone is CC(=O)c1c2cccccc-2c(C(C)=O)c1-c1ccccc1F.
What is the InChIKey of 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone?
The InChIKey is BUAYQKRPPCZRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO2/c1-12(22)18-14-8-4-3-5-9-15(14)19(13(2)23)20(18)16-10-6-7-11-17(16)21/h3-11H,1-2H3.
What are the key properties of 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone?
1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone has a molecular weight of 306.34 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone is sourced from PubChem (CID 157391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).