3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C24H25F3O3 — CID 139479820

IUPAC3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCC2=C(c3ccc(F)cc3)CCC(F)(F)C2)c1C
InChIInChI=1S/C24H25F3O3/c1-15-16(2)22(9-5-17(15)6-10-23(28)29)30-14-19-13-24(26,27)12-11-21(19)18-3-7-20(25)8-4-18/h3-5,7-9H,6,10-14H2,1-2H3,(H,28,29)
InChIKeyKYOCOCNGRWWXHO-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.11
Rot. Bonds7

About 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 139479820) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID139479820
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCC2=C(c3ccc(F)cc3)CCC(F)(F)C2)c1C
InChIInChI=1S/C24H25F3O3/c1-15-16(2)22(9-5-17(15)6-10-23(28)29)30-14-19-13-24(26,27)12-11-21(19)18-3-7-20(25)8-4-18/h3-5,7-9H,6,10-14H2,1-2H3,(H,28,29)
InChIKeyKYOCOCNGRWWXHO-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 139479820) is 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCC2=C(c3ccc(F)cc3)CCC(F)(F)C2)c1C.
What is the InChIKey of 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is KYOCOCNGRWWXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-15-16(2)22(9-5-17(15)6-10-23(28)29)30-14-19-13-24(26,27)12-11-21(19)18-3-7-20(25)8-4-18/h3-5,7-9H,6,10-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 418.46 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 139479820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).