2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

C26H26F2O4S — CID 10162376

IUPAC2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H26F2O4S/c1-32-23-13-9-19(10-14-23)18-7-11-21(12-8-18)26(27,28)16-20(25(30)31)15-22(29)17-33-24-5-3-2-4-6-24/h2-14,20,22,29H,15-17H2,1H3,(H,30,31)
InChIKeyXDRMDNVBXLOCCI-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.09
Rot. Bonds11

About 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (PubChem CID 10162376) has the molecular formula C26H26F2O4S and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
PubChem CID10162376
Molecular FormulaC26H26F2O4S
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C26H26F2O4S/c1-32-23-13-9-19(10-14-23)18-7-11-21(12-8-18)26(27,28)16-20(25(30)31)15-22(29)17-33-24-5-3-2-4-6-24/h2-14,20,22,29H,15-17H2,1H3,(H,30,31)
InChIKeyXDRMDNVBXLOCCI-UHFFFAOYSA-N
XLogP6.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The IUPAC name of 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (CID 10162376) is 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The canonical SMILES for 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is COc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The InChIKey is XDRMDNVBXLOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O4S/c1-32-23-13-9-19(10-14-23)18-7-11-21(12-8-18)26(27,28)16-20(25(30)31)15-22(29)17-33-24-5-3-2-4-6-24/h2-14,20,22,29H,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid has a molecular weight of 472.55 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]ethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 10162376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).