2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

C27H28F2O4S — CID 10228022

IUPAC2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESCCOc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H28F2O4S/c1-2-33-24-14-10-20(11-15-24)19-8-12-22(13-9-19)27(28,29)17-21(26(31)32)16-23(30)18-34-25-6-4-3-5-7-25/h3-15,21,23,30H,2,16-18H2,1H3,(H,31,32)
InChIKeyVQFCNYDOGKCLAM-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.48
Rot. Bonds12

About 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid

2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (PubChem CID 10228022) has the molecular formula C27H28F2O4S and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
PubChem CID10228022
Molecular FormulaC27H28F2O4S
Molecular Weight486.58 g/mol
Exact Mass486.17
IUPAC Name2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
SMILESCCOc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C27H28F2O4S/c1-2-33-24-14-10-20(11-15-24)19-8-12-22(13-9-19)27(28,29)17-21(26(31)32)16-23(30)18-34-25-6-4-3-5-7-25/h3-15,21,23,30H,2,16-18H2,1H3,(H,31,32)
InChIKeyVQFCNYDOGKCLAM-UHFFFAOYSA-N
XLogP6.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The IUPAC name of 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid (CID 10228022) is 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The canonical SMILES for 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is CCOc1ccc(-c2ccc(C(F)(F)CC(CC(O)CSc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
The InChIKey is VQFCNYDOGKCLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O4S/c1-2-33-24-14-10-20(11-15-24)19-8-12-22(13-9-19)27(28,29)17-21(26(31)32)16-23(30)18-34-25-6-4-3-5-7-25/h3-15,21,23,30H,2,16-18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid?
2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid has a molecular weight of 486.58 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 10228022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).