4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde

C20H19FO4S — CID 174587914

IUPAC4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde
SMILESCC1OC(C)(C=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO4S/c1-13-18(14-7-9-17(10-8-14)26(3,23)24)19(20(2,12-22)25-13)15-5-4-6-16(21)11-15/h4-13H,1-3H3
InChIKeySLPLHASWMGCTBY-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.52
Rot. Bonds4

About 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde

4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde (PubChem CID 174587914) has the molecular formula C20H19FO4S and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde
PubChem CID174587914
Molecular FormulaC20H19FO4S
Molecular Weight374.43 g/mol
Exact Mass374.10
IUPAC Name4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde
SMILESCC1OC(C)(C=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO4S/c1-13-18(14-7-9-17(10-8-14)26(3,23)24)19(20(2,12-22)25-13)15-5-4-6-16(21)11-15/h4-13H,1-3H3
InChIKeySLPLHASWMGCTBY-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.52
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 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde?
The IUPAC name of 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde (CID 174587914) is 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde.
What is the SMILES notation for 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde?
The canonical SMILES for 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde is CC1OC(C)(C=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde?
The InChIKey is SLPLHASWMGCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4S/c1-13-18(14-7-9-17(10-8-14)26(3,23)24)19(20(2,12-22)25-13)15-5-4-6-16(21)11-15/h4-13H,1-3H3.
What are the key properties of 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde?
4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde has a molecular weight of 374.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2,5-dimethyl-3-(4-methylsulfonylphenyl)-2H-furan-5-carbaldehyde is sourced from PubChem (CID 174587914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).