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

C22H21FO3S — CID 56990168

IUPAC2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal
SMILESCOc1cc2c(cc1F)C(C(C)C=O)=C(C)C2=C(c1ccccc1)S(C)=O
InChIInChI=1S/C22H21FO3S/c1-13(12-24)20-14(2)21(17-11-19(26-3)18(23)10-16(17)20)22(27(4)25)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyIDQDEHSUHOKRPB-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.70
Rot. Bonds5

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

2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal (PubChem CID 56990168) has the molecular formula C22H21FO3S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal
PubChem CID56990168
Molecular FormulaC22H21FO3S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal
SMILESCOc1cc2c(cc1F)C(C(C)C=O)=C(C)C2=C(c1ccccc1)S(C)=O
InChIInChI=1S/C22H21FO3S/c1-13(12-24)20-14(2)21(17-11-19(26-3)18(23)10-16(17)20)22(27(4)25)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyIDQDEHSUHOKRPB-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluorophenyl)-3-methoxyphenyl]propanal
CID 21320569
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
CID 15231719
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
3-fluoro-4-methoxy-N-phenyl-N-propan-2-ylbenzamide
CID 78892722
(2S)-2-[3-methoxy-4-(2-methylphenyl)phenyl]propanal
CID 129387290
2-(3-fluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117328468
2-[3-(1-phenylethenyl)phenyl]propanal
CID 14423576
3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
CID 173375029
[1-(3-fluoro-4-methoxyphenyl)-1-hydroxypropan-2-yl]-(3-oxo-3-phenylpropyl)azanium chloride
CID 110177176
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
CID 86914769
4-(2,5-difluoro-4-methoxyphenyl)pyrimidine-2-carboxylic acid
CID 116899779
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal?
The IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal (CID 56990168) is 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal?
The canonical SMILES for 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal is COc1cc2c(cc1F)C(C(C)C=O)=C(C)C2=C(c1ccccc1)S(C)=O.
What is the InChIKey of 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal?
The InChIKey is IDQDEHSUHOKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3S/c1-13(12-24)20-14(2)21(17-11-19(26-3)18(23)10-16(17)20)22(27(4)25)15-8-6-5-7-9-15/h5-13H,1-4H3.
What are the key properties of 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal?
2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal has a molecular weight of 384.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-2-methyl-3-[methylsulfinyl(phenyl)methylidene]inden-1-yl]propanal is sourced from PubChem (CID 56990168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).