3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid

C28H36F2O5S — CID 91029994

IUPAC3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid
SMILESCC=C(CC(CCC)(C(=O)O)C(c1ccc(F)c(F)c1)C(O)CCCC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H36F2O5S/c1-5-8-9-25(31)26(21-12-15-23(29)24(30)17-21)28(16-6-2,27(32)33)18-19(7-3)20-10-13-22(14-11-20)36(4,34)35/h7,10-15,17,25-26,31H,5-6,8-9,16,18H2,1-4H3,(H,32,33)
InChIKeyQHCHMYUFAMVDGN-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.37
Rot. Bonds13

About 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid

3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid (PubChem CID 91029994) 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-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid
PubChem CID91029994
Molecular FormulaC28H36F2O5S
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Name3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid
SMILESCC=C(CC(CCC)(C(=O)O)C(c1ccc(F)c(F)c1)C(O)CCCC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H36F2O5S/c1-5-8-9-25(31)26(21-12-15-23(29)24(30)17-21)28(16-6-2,27(32)33)18-19(7-3)20-10-13-22(14-11-20)36(4,34)35/h7,10-15,17,25-26,31H,5-6,8-9,16,18H2,1-4H3,(H,32,33)
InChIKeyQHCHMYUFAMVDGN-UHFFFAOYSA-N
XLogP6.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(Z)-2-(3,4-difluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enoic acid
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ROFECOXIB_met005
CID 74995008
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid (CID 91029994) is 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid is CC=C(CC(CCC)(C(=O)O)C(c1ccc(F)c(F)c1)C(O)CCCC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid?
The InChIKey is QHCHMYUFAMVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O5S/c1-5-8-9-25(31)26(21-12-15-23(29)24(30)17-21)28(16-6-2,27(32)33)18-19(7-3)20-10-13-22(14-11-20)36(4,34)35/h7,10-15,17,25-26,31H,5-6,8-9,16,18H2,1-4H3,(H,32,33).
What are the key properties of 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid?
3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid has a molecular weight of 522.65 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4-hydroxy-2-[2-(4-methylsulfonylphenyl)but-2-enyl]-2-propyloctanoic acid is sourced from PubChem (CID 91029994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).