3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal

C22H21FO4S — CID 56974336

IUPAC3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal
SMILESCOc1cc2c(cc1F)C(=C(c1ccccc1)S(C)(=O)=O)C(C)=C2CCC=O
InChIInChI=1S/C22H21FO4S/c1-14-16(10-7-11-24)17-13-20(27-2)19(23)12-18(17)21(14)22(28(3,25)26)15-8-5-4-6-9-15/h4-6,8-9,11-13H,7,10H2,1-3H3
InChIKeyGTDLAOQXSZVPQC-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.51
Rot. Bonds6

About 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal

3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal (PubChem CID 56974336) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal.

Molecular Properties

Compound Name3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal
PubChem CID56974336
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal
SMILESCOc1cc2c(cc1F)C(=C(c1ccccc1)S(C)(=O)=O)C(C)=C2CCC=O
InChIInChI=1S/C22H21FO4S/c1-14-16(10-7-11-24)17-13-20(27-2)19(23)12-18(17)21(14)22(28(3,25)26)15-8-5-4-6-9-15/h4-6,8-9,11-13H,7,10H2,1-3H3
InChIKeyGTDLAOQXSZVPQC-UHFFFAOYSA-N
XLogP4.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal?
The IUPAC name of 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal (CID 56974336) is 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal.
What is the SMILES notation for 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal?
The canonical SMILES for 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal is COc1cc2c(cc1F)C(=C(c1ccccc1)S(C)(=O)=O)C(C)=C2CCC=O.
What is the InChIKey of 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal?
The InChIKey is GTDLAOQXSZVPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-14-16(10-7-11-24)17-13-20(27-2)19(23)12-18(17)21(14)22(28(3,25)26)15-8-5-4-6-9-15/h4-6,8-9,11-13H,7,10H2,1-3H3.
What are the key properties of 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal?
3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal has a molecular weight of 400.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-methoxy-2-methyl-3-[methylsulfonyl(phenyl)methylidene]inden-1-yl]propanal is sourced from PubChem (CID 56974336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).