[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate

C28H36F2O5S — CID 91185218

IUPAC[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate
SMILESCCCCCC[C@@H](CCC)C(=O)OCC(=C(CO)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H36F2O5S/c1-4-6-7-8-10-21(9-5-2)28(32)35-19-25(20-11-14-23(15-12-20)36(3,33)34)24(18-31)22-13-16-26(29)27(30)17-22/h11-17,21,31H,4-10,18-19H2,1-3H3/t21-/m1/s1
InChIKeyGNFSRODPMYETLZ-OAQYLSRUSA-N
MW522.65 g/mol
LogP6.20
Rot. Bonds14

About [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate

[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate (PubChem CID 91185218) has the molecular formula C28H36F2O5S and a molecular weight of 522.65 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate
PubChem CID91185218
Molecular FormulaC28H36F2O5S
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Name[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate
SMILESCCCCCC[C@@H](CCC)C(=O)OCC(=C(CO)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H36F2O5S/c1-4-6-7-8-10-21(9-5-2)28(32)35-19-25(20-11-14-23(15-12-20)36(3,33)34)24(18-31)22-13-16-26(29)27(30)17-22/h11-17,21,31H,4-10,18-19H2,1-3H3/t21-/m1/s1
InChIKeyGNFSRODPMYETLZ-OAQYLSRUSA-N
XLogP6.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-Hydroxyrofecoxib
CID 9973893
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
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 [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate?
The IUPAC name of [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate (CID 91185218) is [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate.
What is the SMILES notation for [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate?
The canonical SMILES for [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate is CCCCCC[C@@H](CCC)C(=O)OCC(=C(CO)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate?
The InChIKey is GNFSRODPMYETLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36F2O5S/c1-4-6-7-8-10-21(9-5-2)28(32)35-19-25(20-11-14-23(15-12-20)36(3,33)34)24(18-31)22-13-16-26(29)27(30)17-22/h11-17,21,31H,4-10,18-19H2,1-3H3/t21-/m1/s1.
What are the key properties of [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate?
[3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate has a molecular weight of 522.65 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-4-hydroxy-2-(4-methylsulfonylphenyl)but-2-enyl] (2R)-2-propyloctanoate is sourced from PubChem (CID 91185218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).