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

C21H21FO4S — CID 54307297

IUPAC2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
SMILESCOc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCO
InChIInChI=1S/C21H21FO4S/c1-13-16(8-9-23)19-12-21(26-2)20(22)11-18(19)17(13)10-14-4-6-15(7-5-14)27(3,24)25/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeySIKOTCHSZYDQIZ-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.95
Rot. Bonds5

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

2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol (PubChem CID 54307297) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
PubChem CID54307297
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
SMILESCOc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCO
InChIInChI=1S/C21H21FO4S/c1-13-16(8-9-23)19-12-21(26-2)20(22)11-18(19)17(13)10-14-4-6-15(7-5-14)27(3,24)25/h4-7,10-12,23H,8-9H2,1-3H3
InChIKeySIKOTCHSZYDQIZ-UHFFFAOYSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol?
The IUPAC name of 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol (CID 54307297) is 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol.
What is the SMILES notation for 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol?
The canonical SMILES for 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol is COc1cc2c(cc1F)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=C2CCO.
What is the InChIKey of 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol?
The InChIKey is SIKOTCHSZYDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-13-16(8-9-23)19-12-21(26-2)20(22)11-18(19)17(13)10-14-4-6-15(7-5-14)27(3,24)25/h4-7,10-12,23H,8-9H2,1-3H3.
What are the key properties of 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol?
2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol has a molecular weight of 388.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol is sourced from PubChem (CID 54307297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).