2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal

C20H21FO4S — CID 54380726

IUPAC2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
SMILESCOC(C)(C)C(=C(C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3
InChIKeyUZRYXAIDMCYZSG-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.76
Rot. Bonds6

About 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal

2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal (PubChem CID 54380726) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
PubChem CID54380726
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal
SMILESCOC(C)(C)C(=C(C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3
InChIKeyUZRYXAIDMCYZSG-UHFFFAOYSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472741
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(3-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472746
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The IUPAC name of 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal (CID 54380726) is 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal.
What is the SMILES notation for 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The canonical SMILES for 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal is COC(C)(C)C(=C(C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
The InChIKey is UZRYXAIDMCYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4S/c1-20(2,25-3)19(14-8-10-17(11-9-14)26(4,23)24)18(13-22)15-6-5-7-16(21)12-15/h5-13H,1-4H3.
What are the key properties of 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal?
2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal has a molecular weight of 376.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enal is sourced from PubChem (CID 54380726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).