3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid

C27H26F2O5 — CID 175246524

IUPAC3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(F)c(CC(=O)OCc2ccccc2)c(F)c1OCc1ccccc1)C(=O)O
InChIInChI=1S/C27H26F2O5/c1-27(2,26(31)32)15-20-13-22(28)21(14-23(30)33-16-18-9-5-3-6-10-18)24(29)25(20)34-17-19-11-7-4-8-12-19/h3-13H,14-17H2,1-2H3,(H,31,32)
InChIKeyQPDIAVOEOLWMSJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.48
Rot. Bonds10

About 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid

3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid (PubChem CID 175246524) has the molecular formula C27H26F2O5 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid
PubChem CID175246524
Molecular FormulaC27H26F2O5
Molecular Weight468.50 g/mol
Exact Mass468.17
IUPAC Name3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(F)c(CC(=O)OCc2ccccc2)c(F)c1OCc1ccccc1)C(=O)O
InChIInChI=1S/C27H26F2O5/c1-27(2,26(31)32)15-20-13-22(28)21(14-23(30)33-16-18-9-5-3-6-10-18)24(29)25(20)34-17-19-11-7-4-8-12-19/h3-13H,14-17H2,1-2H3,(H,31,32)
InChIKeyQPDIAVOEOLWMSJ-UHFFFAOYSA-N
XLogP5.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid (CID 175246524) is 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(F)c(CC(=O)OCc2ccccc2)c(F)c1OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QPDIAVOEOLWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O5/c1-27(2,26(31)32)15-20-13-22(28)21(14-23(30)33-16-18-9-5-3-6-10-18)24(29)25(20)34-17-19-11-7-4-8-12-19/h3-13H,14-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid?
3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 468.50 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(2-oxo-2-phenylmethoxyethyl)-2-phenylmethoxyphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 175246524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).