4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one

C23H23FO4S — CID 173369840

IUPAC4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
SMILESCOc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCC(C)=O
InChIInChI=1S/C23H23FO4S/c1-14(25)5-10-18-15(2)19(20-12-22(24)23(28-3)13-21(18)20)11-16-6-8-17(9-7-16)29(4,26)27/h6-9,11-13H,5,10H2,1-4H3
InChIKeyFIZHGZYTJIDABI-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.93
Rot. Bonds6

About 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one

4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one (PubChem CID 173369840) has the molecular formula C23H23FO4S and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
PubChem CID173369840
Molecular FormulaC23H23FO4S
Molecular Weight414.50 g/mol
Exact Mass414.13
IUPAC Name4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
SMILESCOc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCC(C)=O
InChIInChI=1S/C23H23FO4S/c1-14(25)5-10-18-15(2)19(20-12-22(24)23(28-3)13-21(18)20)11-16-6-8-17(9-7-16)29(4,26)27/h6-9,11-13H,5,10H2,1-4H3
InChIKeyFIZHGZYTJIDABI-UHFFFAOYSA-N
XLogP4.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
CID 54307297
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
CID 15231719
N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
CID 70432526
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one
CID 159320221
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
5-(5-fluoro-4-methoxy-2-methylphenyl)pentan-2-one
CID 142193890

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one?
The IUPAC name of 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one (CID 173369840) is 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one.
What is the SMILES notation for 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one?
The canonical SMILES for 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one is COc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCC(C)=O.
What is the InChIKey of 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one?
The InChIKey is FIZHGZYTJIDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO4S/c1-14(25)5-10-18-15(2)19(20-12-22(24)23(28-3)13-21(18)20)11-16-6-8-17(9-7-16)29(4,26)27/h6-9,11-13H,5,10H2,1-4H3.
What are the key properties of 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one?
4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one has a molecular weight of 414.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one is sourced from PubChem (CID 173369840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).